#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:46:02 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703635
loop_
_publ_author_name
'Kitagawa, Yuichi'
'Kumagai, Marina'
'Ferreira da Rosa, P. P.'
'Fushimi, Koji'
'Hasegawa, Yasuchika'
_publ_section_title
;
 First demonstration of the π-f orbital interaction depending on the
 coordination geometry in Eu(iii) luminophores.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3098
_journal_page_last               3101
_journal_paper_doi               10.1039/d0dt00528b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C83 H49 Eu F18 O8 P2'
_chemical_formula_sum            'C83 H49 Eu F18 O8 P2'
_chemical_formula_weight         1730.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3898(4)
_cell_length_b                   14.3443(2)
_cell_length_c                   25.8557(4)
_cell_measurement_reflns_used    47463
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.9470
_cell_measurement_theta_min      1.8590
_cell_volume                     8273.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -16.00   0.50    3.52    --   -7.30  53.00 -96.00   52
  2  ω    -76.00 -49.00   0.50    3.52    --   -7.30  53.00 -96.00   54
  3  ω     30.00  94.00   0.50    3.52    --    5.00  53.00 -96.00  128
  4  ω     29.00  55.00   0.50    3.52    --    5.00  57.00 -30.00   52
  5  ω    -80.00 -33.00   0.50    3.52    --    5.00  43.00 -30.00   94
  6  ω     -5.00  23.00   0.50    3.52    --    5.00  43.00 -30.00   56
  7  ω     68.00  93.00   0.50    3.52    --    5.00  43.00 -30.00   50
  8  ω    -65.00 -15.00   0.50    3.52    --    5.00  14.00  90.00  100
  9  ω    -96.00  82.00   0.50    3.52    --   -7.30  14.00 -60.00  356
 10  ω     16.00  57.00   0.50    3.52    --   -7.30  53.00 -96.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0132667000
_diffrn_orient_matrix_UB_12      -0.0394611000
_diffrn_orient_matrix_UB_13      -0.0155479000
_diffrn_orient_matrix_UB_21      0.0203076000
_diffrn_orient_matrix_UB_22      0.0041621000
_diffrn_orient_matrix_UB_23      -0.0154719000
_diffrn_orient_matrix_UB_31      0.0205646000
_diffrn_orient_matrix_UB_32      -0.0294706000
_diffrn_orient_matrix_UB_33      0.0186189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.973
_diffrn_reflns_theta_min         1.826
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         19129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0196P)²+51.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15476
_reflns_number_total             19129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00528b2.cif
_cod_data_source_block           euhfapipo
_cod_depositor_comments          'Adding full bibliography for 7703635.cif.'
_cod_database_code               7703635
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H Eu O P F'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C010(H010), C012(H012), C016(H016), C019(H019), C01F(H01F), C01G(H01G),
 C01H(H01H), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T),
 C01W(H01W), C01Z(H01Z), C022(H022), C023(H023), C024(H024), C026(H026),
 C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02G(H02G),
 C02I(H02I), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03A),
 C03B(H03B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu01 Eu 0.41504(2) 0.74389(2) 0.63914(2) 0.02089(6) Uani 1 1 d . . . . .
P002 P 0.28858(5) 0.79180(8) 0.51061(5) 0.0223(2) Uani 1 1 d . . . . .
P003 P 0.45443(5) 0.52368(8) 0.72150(5) 0.0235(2) Uani 1 1 d . . . . .
F006 F 0.41517(14) 0.8831(2) 0.81790(12) 0.0426(8) Uani 1 1 d . . . . .
F007 F 0.21237(13) 0.6190(2) 0.61835(12) 0.0424(8) Uani 1 1 d . . . . .
F008 F 0.18615(14) 0.6999(2) 0.67654(15) 0.0486(8) Uani 1 1 d . . . . .
F009 F 0.32112(14) 0.9017(2) 0.80358(14) 0.0474(8) Uani 1 1 d . . . . .
F00A F 0.36764(17) 0.9874(2) 0.76168(13) 0.0490(8) Uani 1 1 d . . . . .
O00B O 0.34508(14) 0.7772(2) 0.55609(13) 0.0287(7) Uani 1 1 d . . . . .
O00C O 0.31937(14) 0.6942(2) 0.64641(12) 0.0241(6) Uani 1 1 d . . . . .
F00D F 0.50071(17) 0.8744(2) 0.50537(15) 0.0513(9) Uani 1 1 d . . . . .
O00E O 0.43038(16) 0.9085(2) 0.63249(14) 0.0313(7) Uani 1 1 d . . . . .
O00F O 0.51686(15) 0.7760(2) 0.68963(13) 0.0318(7) Uani 1 1 d . . . . .
F00G F 0.24473(15) 0.5831(2) 0.70261(14) 0.0499(9) Uani 1 1 d . . . . .
O00H O 0.39705(14) 0.8225(2) 0.71463(13) 0.0278(7) Uani 1 1 d . . . . .
O00I O 0.43917(14) 0.6225(2) 0.70238(13) 0.0283(7) Uani 1 1 d . . . . .
F00K F 0.36692(18) 0.4490(2) 0.53969(17) 0.0591(10) Uani 1 1 d . . . . .
F00L F 0.63074(14) 0.7560(3) 0.74706(14) 0.0554(9) Uani 1 1 d . . . . .
O00M O 0.41405(14) 0.6039(2) 0.58845(13) 0.0276(7) Uani 1 1 d . . . . .
F00N F 0.4008(2) 0.4745(3) 0.47316(14) 0.0627(11) Uani 1 1 d . . . . .
O00O O 0.47369(15) 0.7673(2) 0.57885(13) 0.0310(7) Uani 1 1 d . . . . .
F00P F 0.63393(16) 0.7789(3) 0.66620(16) 0.0647(11) Uani 1 1 d . . . . .
F00Q F 0.65382(16) 0.8904(3) 0.72319(18) 0.0705(12) Uani 1 1 d . . . . .
F00R F 0.46066(18) 0.4334(2) 0.55057(16) 0.0597(10) Uani 1 1 d . . . . .
F00S F 0.43269(18) 1.0639(3) 0.57138(16) 0.0632(11) Uani 1 1 d . . . . .
F00U F 0.5032(2) 0.7568(3) 0.45605(16) 0.0786(14) Uani 1 1 d . . . . .
F00V F 0.51268(19) 1.1099(3) 0.63011(18) 0.0765(14) Uani 1 1 d . . . . .
F00W F 0.4297(2) 1.1002(3) 0.6503(2) 0.0833(14) Uani 1 1 d . . . . .
F00X F 0.57092(18) 0.7727(4) 0.5309(2) 0.0885(16) Uani 1 1 d . . . . .
C00Y C 0.2248(2) 0.8136(3) 0.53435(17) 0.0236(9) Uani 1 1 d . . . . .
C00Z C 0.4569(2) 0.5695(3) 0.82884(18) 0.0249(9) Uani 1 1 d . . . . .
C010 C 0.2989(2) 0.7827(3) 0.71739(18) 0.0251(9) Uani 1 1 d . . . . .
H010 H 0.269944 0.795677 0.734334 0.030 Uiso 1 1 calc R . . . .
C011 C 0.2286(2) 0.8809(3) 0.57740(18) 0.0253(9) Uani 1 1 d . . . . .
C012 C 0.2809(2) 0.9359(3) 0.59957(19) 0.0276(10) Uani 1 1 d . . . . .
H012 H 0.313496 0.930109 0.586179 0.033 Uiso 1 1 calc R . . . .
C013 C 0.28745(19) 0.7151(3) 0.67602(18) 0.0238(9) Uani 1 1 d . . . . .
C014 C 0.2316(2) 0.6545(3) 0.66812(19) 0.0274(10) Uani 1 1 d . . . . .
C015 C 0.12231(19) 0.7723(3) 0.53177(18) 0.0249(9) Uani 1 1 d . . . . .
C016 C 0.3796(2) 0.6704(3) 0.8424(2) 0.0308(10) Uani 1 1 d . . . . .
H016 H 0.344232 0.703865 0.828274 0.037 Uiso 1 1 calc R . . . .
C017 C 0.3529(2) 0.8299(3) 0.73300(17) 0.0238(9) Uani 1 1 d . . . . .
C018 C 0.1255(2) 0.8352(3) 0.57454(18) 0.0263(9) Uani 1 1 d . . . . .
C019 C 0.4040(2) 0.6218(3) 0.80842(19) 0.0275(10) Uani 1 1 d . . . . .
H019 H 0.385273 0.623501 0.771212 0.033 Uiso 1 1 calc R . . . .
C01A C 0.0696(2) 0.7165(3) 0.50959(18) 0.0271(10) Uani 1 1 d . . . . .
C01B C 0.4845(2) 0.5187(3) 0.79447(18) 0.0254(9) Uani 1 1 d . . . . .
C01C C 0.5386(2) 0.5097(3) 0.90816(17) 0.0254(9) Uani 1 1 d . . . . .
C01D C 0.3640(2) 0.9009(3) 0.7797(2) 0.0289(10) Uani 1 1 d . . . . .
C01E C 0.5096(2) 0.4767(3) 0.69325(18) 0.0277(10) Uani 1 1 d . . . . .
C01F C 0.4081(2) 0.6692(3) 0.8982(2) 0.0322(11) Uani 1 1 d . . . . .
H01F H 0.392079 0.703137 0.921202 0.039 Uiso 1 1 calc R . . . .
C01G C 0.1739(2) 0.7641(3) 0.51304(18) 0.0249(9) Uani 1 1 d . . . . .
H01G H 0.172280 0.722733 0.484928 0.030 Uiso 1 1 calc R . . . .
C01H C 0.5336(2) 0.4645(3) 0.81612(18) 0.0271(10) Uani 1 1 d . . . . .
H01H H 0.549679 0.431541 0.792770 0.033 Uiso 1 1 calc R . . . .
C01I C 0.4853(2) 0.5663(3) 0.88569(18) 0.0254(9) Uani 1 1 d . . . . .
C01J C 0.2961(2) 0.8881(3) 0.46900(18) 0.0264(9) Uani 1 1 d . . . . .
C01K C 0.2702(2) 0.6897(3) 0.46810(19) 0.0270(10) Uani 1 1 d . . . . .
C01L C 0.1796(2) 0.8905(3) 0.59723(18) 0.0265(9) Uani 1 1 d . . . . .
C01M C 0.3911(2) 0.4455(3) 0.70295(19) 0.0302(10) Uani 1 1 d . . . . .
C01N C 0.6196(2) 0.4563(4) 0.98430(19) 0.0299(10) Uani 1 1 d . . . . .
H01N H 0.639206 0.458168 1.021362 0.036 Uiso 1 1 calc R . . . .
C01O C 0.4249(2) 0.5863(3) 0.54507(19) 0.0292(10) Uani 1 1 d . . . . .
C01P C 0.5691(2) 0.5077(3) 0.96443(19) 0.0299(10) Uani 1 1 d . . . . .
H01P H 0.554286 0.541992 0.988105 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.2832(2) 0.9973(3) 0.6406(2) 0.0333(11) Uani 1 1 d . . . . .
H01Q H 0.317263 1.033645 0.654776 0.040 Uiso 1 1 calc R . . . .
C01R C 0.5136(2) 0.3820(4) 0.6832(2) 0.0353(11) Uani 1 1 d . . . . .
H01R H 0.486604 0.340334 0.690633 0.042 Uiso 1 1 calc R . . . .
C01S C 0.5507(2) 0.8420(4) 0.68697(19) 0.0325(11) Uani 1 1 d . . . . .
C01T C 0.3535(2) 0.9209(4) 0.4744(2) 0.0389(12) Uani 1 1 d . . . . .
H01T H 0.386591 0.895623 0.500230 0.047 Uiso 1 1 calc R . . . .
C01U C 0.0205(2) 0.7253(3) 0.52965(19) 0.0280(10) Uani 1 1 d . . . . .
C01W C 0.0650(2) 0.6509(4) 0.46583(19) 0.0297(10) Uani 1 1 d . . . . .
H01W H 0.097014 0.644381 0.451767 0.036 Uiso 1 1 calc R . . . .
C01X C 0.6440(2) 0.3998(3) 0.95098(19) 0.0290(10) Uani 1 1 d . . . . .
C01Y C 0.4767(2) 0.9572(3) 0.64259(19) 0.0310(10) Uani 1 1 d . . . . .
C01Z C 0.4594(2) 0.6186(3) 0.9192(2) 0.0301(10) Uani 1 1 d . . . . .
H01Z H 0.477671 0.618541 0.956516 0.036 Uiso 1 1 calc R . . . .
C020 C 0.6130(2) 0.3968(3) 0.89466(19) 0.0287(10) Uani 1 1 d . . . . .
C021 C 0.6984(2) 0.3467(3) 0.9721(2) 0.0318(11) Uani 1 1 d . . . . .
C022 C 0.4504(2) 0.6446(4) 0.5146(2) 0.0349(11) Uani 1 1 d . . . . .
H022 H 0.451015 0.626287 0.480280 0.042 Uiso 1 1 calc R . . . .
C023 C 0.5503(2) 0.5379(4) 0.6824(2) 0.0368(12) Uani 1 1 d . . . . .
H023 H 0.548566 0.601033 0.690066 0.044 Uiso 1 1 calc R . . . .
C024 C 0.3458(2) 0.4582(4) 0.6555(2) 0.0368(12) Uani 1 1 d . . . . .
H024 H 0.346073 0.510504 0.634325 0.044 Uiso 1 1 calc R . . . .
C025 C -0.0348(2) 0.6053(4) 0.4655(2) 0.0302(10) Uani 1 1 d . . . . .
C026 C 0.2352(2) 1.0059(3) 0.6613(2) 0.0334(11) Uani 1 1 d . . . . .
H026 H 0.237624 1.046848 0.689729 0.040 Uiso 1 1 calc R . . . .
C027 C 0.4748(2) 0.7295(4) 0.5356(2) 0.0316(11) Uani 1 1 d . . . . .
C028 C 0.6337(2) 0.3351(4) 0.8610(2) 0.0380(12) Uani 1 1 d . . . . .
H028 H 0.612125 0.330297 0.824508 0.046 Uiso 1 1 calc R . . . .
C029 C 0.2475(2) 0.9259(4) 0.4309(2) 0.0342(11) Uani 1 1 d . . . . .
H029 H 0.209179 0.904111 0.427994 0.041 Uiso 1 1 calc R . . . .
C02A C -0.0329(2) 0.6686(3) 0.5078(2) 0.0305(10) Uani 1 1 d . . . . .
C02B C 0.1841(2) 0.9542(4) 0.6400(2) 0.0318(11) Uani 1 1 d . . . . .
H02B H 0.152042 0.961136 0.653930 0.038 Uiso 1 1 calc R . . . .
C02C C 0.0154(2) 0.5994(4) 0.4452(2) 0.0313(10) Uani 1 1 d . . . . .
H02C H 0.013765 0.558678 0.416850 0.038 Uiso 1 1 calc R . . . .
C02D C 0.0745(2) 0.8433(4) 0.5932(2) 0.0314(10) Uani 1 1 d . . . . .
H02D H 0.075359 0.885224 0.620908 0.038 Uiso 1 1 calc R . . . .
C02E C 0.6182(2) 0.8175(5) 0.7073(2) 0.0450(14) Uani 1 1 d . . . . .
C02F C 0.4131(3) 0.4857(4) 0.5264(2) 0.0394(12) Uani 1 1 d . . . . .
C02G C 0.0246(2) 0.7916(4) 0.5718(2) 0.0330(11) Uani 1 1 d . . . . .
H02G H -0.007960 0.799474 0.584910 0.040 Uiso 1 1 calc R . . . .
C02H C 0.5117(3) 0.7842(4) 0.5058(2) 0.0438(14) Uani 1 1 d . . . . .
C02I C -0.0839(2) 0.6756(4) 0.5262(2) 0.0408(13) Uani 1 1 d . . . . .
H02I H -0.083977 0.717762 0.553479 0.049 Uiso 1 1 calc R . . . .
C02J C 0.2560(2) 0.6931(4) 0.4124(2) 0.0382(12) Uani 1 1 d . . . . .
H02J H 0.257587 0.749546 0.395250 0.046 Uiso 1 1 calc R . . . .
C02K C 0.5617(2) 0.4560(3) 0.87353(18) 0.0269(10) Uani 1 1 d . . . . .
C02L C 0.7337(2) 0.3530(4) 1.0269(2) 0.0372(12) Uani 1 1 d . . . . .
H02L H 0.720336 0.388650 1.050976 0.045 Uiso 1 1 calc R . . . .
C02M C 0.5356(2) 0.9313(4) 0.6664(2) 0.0372(12) Uani 1 1 d . . . . .
H02M H 0.565890 0.974448 0.668661 0.045 Uiso 1 1 calc R . . . .
C02N C -0.0864(2) 0.5501(4) 0.4431(2) 0.0361(11) Uani 1 1 d . . . . .
H02N H -0.087616 0.508308 0.415261 0.043 Uiso 1 1 calc R . . . .
C02O C -0.1331(3) 0.6212(4) 0.5042(3) 0.0499(15) Uani 1 1 d . . . . .
H02O H -0.166019 0.625952 0.517183 0.060 Uiso 1 1 calc R . . . .
C02P C -0.1349(2) 0.5584(4) 0.4625(3) 0.0440(14) Uani 1 1 d . . . . .
H02P H -0.168870 0.522169 0.447793 0.053 Uiso 1 1 calc R . . . .
C02Q C 0.4634(3) 1.0594(4) 0.6231(3) 0.0483(15) Uani 1 1 d . . . . .
C02R C 0.2680(2) 0.6045(4) 0.4939(2) 0.0369(12) Uani 1 1 d . . . . .
H02R H 0.277766 0.602062 0.531520 0.044 Uiso 1 1 calc R . . . .
C02S C 0.3896(3) 0.3679(4) 0.7354(2) 0.0492(15) Uani 1 1 d . . . . .
H02S H 0.419778 0.359131 0.768004 0.059 Uiso 1 1 calc R . . . .
C02T C 0.7874(3) 0.3073(4) 1.0449(3) 0.0464(14) Uani 1 1 d . . . . .
H02T H 0.810629 0.313823 1.080848 0.056 Uiso 1 1 calc R . . . .
C02U C 0.6837(3) 0.2835(4) 0.8809(2) 0.0404(12) Uani 1 1 d . . . . .
H02U H 0.695818 0.243339 0.857933 0.049 Uiso 1 1 calc R . . . .
C02V C 0.3606(3) 0.9926(4) 0.4402(3) 0.0531(16) Uani 1 1 d . . . . .
H02V H 0.398672 1.015553 0.443309 0.064 Uiso 1 1 calc R . . . .
C02Y C 0.7187(2) 0.2899(4) 0.9373(2) 0.0369(12) Uani 1 1 d . . . . .
C02Z C 0.2390(3) 0.6118(5) 0.3816(3) 0.0534(17) Uani 1 1 d . . . . .
H02Z H 0.229402 0.614006 0.344014 0.064 Uiso 1 1 calc R . . . .
C030 C 0.5936(3) 0.5054(5) 0.6601(3) 0.0509(15) Uani 1 1 d . . . . .
H030 H 0.619734 0.547294 0.651617 0.061 Uiso 1 1 calc R . . . .
C031 C 0.5578(3) 0.3499(4) 0.6620(2) 0.0446(14) Uani 1 1 d . . . . .
H031 H 0.560404 0.286587 0.655456 0.054 Uiso 1 1 calc R . . . .
C032 C 0.3118(3) 1.0292(4) 0.4022(3) 0.0533(16) Uani 1 1 d . . . . .
H032 H 0.317025 1.076881 0.379660 0.064 Uiso 1 1 calc R . . . .
C033 C 0.5983(3) 0.4117(5) 0.6505(2) 0.0496(15) Uani 1 1 d . . . . .
H033 H 0.628042 0.389948 0.636474 0.059 Uiso 1 1 calc R . . . .
C034 C 0.2995(3) 0.3937(5) 0.6387(3) 0.0490(15) Uani 1 1 d . . . . .
H034 H 0.269512 0.401906 0.606022 0.059 Uiso 1 1 calc R . . . .
C035 C 0.7740(3) 0.2424(4) 0.9568(3) 0.0444(13) Uani 1 1 d . . . . .
H035 H 0.787404 0.204976 0.933445 0.053 Uiso 1 1 calc R . . . .
C036 C 0.2549(3) 0.9964(4) 0.3967(2) 0.0488(15) Uani 1 1 d . . . . .
H036 H 0.222004 1.021149 0.370475 0.059 Uiso 1 1 calc R . . . .
C037 C 0.2984(3) 0.3179(5) 0.6708(3) 0.0503(16) Uani 1 1 d . . . . .
H037 H 0.267225 0.275068 0.660056 0.060 Uiso 1 1 calc R . . . .
C038 C 0.8080(3) 0.2511(4) 1.0100(2) 0.0459(14) Uani 1 1 d . . . . .
H038 H 0.844345 0.219804 1.022791 0.055 Uiso 1 1 calc R . . . .
C039 C 0.3435(3) 0.3048(5) 0.7190(3) 0.0592(19) Uani 1 1 d . . . . .
H039 H 0.342617 0.253095 0.740471 0.071 Uiso 1 1 calc R . . . .
C03A C 0.2516(3) 0.5247(4) 0.4639(3) 0.0519(16) Uani 1 1 d . . . . .
H03A H 0.250276 0.468313 0.481248 0.062 Uiso 1 1 calc R . . . .
C03B C 0.2368(3) 0.5278(5) 0.4078(3) 0.0609(19) Uani 1 1 d . . . . .
H03B H 0.225415 0.473505 0.387615 0.073 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 -11 18 0.1561
-27 -4 27 0.0766
25 6 -29 0.0076
19 -12 14 0.1604
9 16 17 0.0360
-11 -15 -18 0.0785
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00B Eu01 O00C 73.77(11) . . ?
O00B Eu01 O00E 79.08(12) . . ?
O00B Eu01 O00F 140.68(12) . . ?
O00B Eu01 O00H 114.09(11) . . ?
O00B Eu01 O00I 138.91(12) . . ?
O00B Eu01 O00M 77.20(11) . . ?
O00B Eu01 O00O 75.59(11) . . ?
O00E Eu01 O00C 117.31(11) . . ?
O00F Eu01 O00C 144.13(11) . . ?
O00F Eu01 O00E 72.80(12) . . ?
O00F Eu01 O00H 81.66(11) . . ?
O00F Eu01 O00M 107.72(11) . . ?
O00H Eu01 O00C 71.41(10) . . ?
O00H Eu01 O00E 70.29(11) . . ?
O00I Eu01 O00C 76.09(11) . . ?
O00I Eu01 O00E 140.55(11) . . ?
O00I Eu01 O00F 76.72(11) . . ?
O00I Eu01 O00H 81.12(11) . . ?
O00I Eu01 O00M 73.66(11) . . ?
O00I Eu01 O00O 119.70(12) . . ?
O00M Eu01 O00C 86.45(11) . . ?
O00M Eu01 O00E 139.67(11) . . ?
O00M Eu01 O00H 149.83(11) . . ?
O00O Eu01 O00C 145.21(11) . . ?
O00O Eu01 O00E 71.81(11) . . ?
O00O Eu01 O00F 69.90(11) . . ?
O00O Eu01 O00H 137.78(11) . . ?
O00O Eu01 O00M 70.96(11) . . ?
O00B P002 C00Y 112.5(2) . . ?
O00B P002 C01J 110.9(2) . . ?
O00B P002 C01K 111.0(2) . . ?
C00Y P002 C01K 106.1(2) . . ?
C01J P002 C00Y 108.1(2) . . ?
C01J P002 C01K 108.0(2) . . ?
O00I P003 C01B 111.1(2) . . ?
O00I P003 C01E 110.4(2) . . ?
O00I P003 C01M 113.7(2) . . ?
C01E P003 C01B 108.0(2) . . ?
C01E P003 C01M 107.0(2) . . ?
C01M P003 C01B 106.5(2) . . ?
P002 O00B Eu01 164.8(2) . . ?
C013 O00C Eu01 135.5(3) . . ?
C01Y O00E Eu01 132.4(3) . . ?
C01S O00F Eu01 131.2(3) . . ?
C017 O00H Eu01 135.1(3) . . ?
P003 O00I Eu01 155.9(2) . . ?
C01O O00M Eu01 133.6(3) . . ?
C027 O00O Eu01 133.9(3) . . ?
C011 C00Y P002 120.5(3) . . ?
C01G C00Y P002 119.2(3) . . ?
C01G C00Y C011 120.3(4) . . ?
C019 C00Z C01B 122.9(4) . . ?
C019 C00Z C01I 119.4(4) . . ?
C01I C00Z C01B 117.7(4) . . ?
C017 C010 C013 120.6(4) . . ?
C012 C011 C00Y 121.6(4) . . ?
C01L C011 C00Y 118.5(4) . . ?
C01L C011 C012 119.9(4) . . ?
C01Q C012 C011 119.8(4) . . ?
O00C C013 C010 127.9(4) . . ?
O00C C013 C014 115.1(4) . . ?
C010 C013 C014 116.9(4) . . ?
F007 C014 F00G 107.2(4) . . ?
F007 C014 C013 111.9(4) . . ?
F008 C014 F007 107.2(4) . . ?
F008 C014 F00G 107.8(4) . . ?
F008 C014 C013 113.3(4) . . ?
F00G C014 C013 109.3(4) . . ?
C018 C015 C01A 120.4(4) . . ?
C018 C015 C01G 117.8(4) . . ?
C01G C015 C01A 121.8(4) . . ?
C019 C016 C01F 119.6(5) . . ?
O00H C017 C010 128.8(4) . . ?
O00H C017 C01D 112.7(4) . . ?
C010 C017 C01D 118.6(4) . . ?
C015 C018 C01L 119.8(4) . . ?
C015 C018 C02D 117.8(4) . . ?
C02D C018 C01L 122.4(4) . . ?
C016 C019 C00Z 121.3(4) . . ?
C015 C01A C01W 121.8(4) . . ?
C01U C01A C015 120.2(4) . . ?
C01U C01A C01W 118.1(4) . . ?
C00Z C01B P003 121.2(3) . . ?
C01H C01B P003 117.9(3) . . ?
C01H C01B C00Z 120.9(4) . . ?
C01P C01C C01I 122.0(4) . . ?
C02K C01C C01I 119.9(4) . . ?
C02K C01C C01P 118.1(4) . . ?
F006 C01D F00A 107.4(4) . . ?
F006 C01D C017 111.0(4) . . ?
F009 C01D F006 107.1(4) . . ?
F009 C01D F00A 106.8(4) . . ?
F009 C01D C017 113.4(4) . . ?
F00A C01D C017 110.7(4) . . ?
C01R C01E P003 122.6(4) . . ?
C023 C01E P003 117.8(4) . . ?
C023 C01E C01R 119.6(5) . . ?
C01Z C01F C016 120.5(5) . . ?
C00Y C01G C015 123.1(4) . . ?
C01B C01H C02K 122.7(4) . . ?
C00Z C01I C01C 120.6(4) . . ?
C01Z C01I C00Z 117.7(4) . . ?
C01Z C01I C01C 121.7(4) . . ?
C01T C01J P002 117.8(4) . . ?
C029 C01J P002 121.8(4) . . ?
C029 C01J C01T 120.3(5) . . ?
C02J C01K P002 123.1(4) . . ?
C02J C01K C02R 119.8(5) . . ?
C02R C01K P002 117.0(4) . . ?
C011 C01L C018 120.5(4) . . ?
C011 C01L C02B 118.4(4) . . ?
C02B C01L C018 121.1(4) . . ?
C024 C01M P003 120.5(4) . . ?
C024 C01M C02S 119.4(5) . . ?
C02S C01M P003 120.0(4) . . ?
C01P C01N C01X 122.9(4) . . ?
O00M C01O C022 128.5(5) . . ?
O00M C01O C02F 114.2(4) . . ?
C022 C01O C02F 117.1(4) . . ?
C01N C01P C01C 120.9(5) . . ?
C012 C01Q C026 120.6(5) . . ?
C031 C01R C01E 119.8(5) . . ?
O00F C01S C02E 114.0(5) . . ?
O00F C01S C02M 128.9(5) . . ?
C02M C01S C02E 117.1(5) . . ?
C01J C01T C02V 118.7(5) . . ?
C01A C01U C02A 120.6(4) . . ?
C01A C01U C02G 117.9(4) . . ?
C02G C01U C02A 121.6(4) . . ?
C02C C01W C01A 121.2(4) . . ?
C01N C01X C021 122.7(4) . . ?
C020 C01X C01N 117.8(4) . . ?
C020 C01X C021 119.5(5) . . ?
O00E C01Y C02M 128.9(5) . . ?
O00E C01Y C02Q 112.6(5) . . ?
C02M C01Y C02Q 118.5(5) . . ?
C01F C01Z C01I 121.6(5) . . ?
C01X C020 C028 118.9(5) . . ?
C01X C020 C02K 118.9(4) . . ?
C028 C020 C02K 122.2(4) . . ?
C02L C021 C01X 122.0(5) . . ?
C02Y C021 C01X 119.7(5) . . ?
C02Y C021 C02L 118.2(5) . . ?
C027 C022 C01O 120.0(5) . . ?
C01E C023 C030 120.1(5) . . ?
C01M C024 C034 120.7(5) . . ?
C02A C025 C02C 119.0(5) . . ?
C02A C025 C02N 120.2(5) . . ?
C02N C025 C02C 120.9(5) . . ?
C02B C026 C01Q 120.4(5) . . ?
O00O C027 C022 127.9(5) . . ?
O00O C027 C02H 113.2(5) . . ?
C022 C027 C02H 118.7(4) . . ?
C02U C028 C020 121.6(5) . . ?
C01J C029 C036 120.6(5) . . ?
C025 C02A C01U 119.0(4) . . ?
C025 C02A C02I 118.2(5) . . ?
C02I C02A C01U 122.8(5) . . ?
C026 C02B C01L 120.9(5) . . ?
C01W C02C C025 122.1(5) . . ?
C02G C02D C018 121.6(5) . . ?
F00L C02E F00P 106.9(5) . . ?
F00L C02E F00Q 108.4(5) . . ?
F00L C02E C01S 112.5(4) . . ?
F00P C02E C01S 108.6(4) . . ?
F00Q C02E F00P 105.9(5) . . ?
F00Q C02E C01S 114.2(5) . . ?
F00K C02F C01O 112.1(4) . . ?
F00N C02F F00K 106.2(5) . . ?
F00N C02F F00R 108.0(4) . . ?
F00N C02F C01O 113.9(4) . . ?
F00R C02F F00K 106.4(5) . . ?
F00R C02F C01O 109.9(5) . . ?
C02D C02G C01U 122.1(5) . . ?
F00D C02H F00X 107.0(5) . . ?
F00D C02H C027 111.6(4) . . ?
F00U C02H F00D 108.5(5) . . ?
F00U C02H F00X 105.6(5) . . ?
F00U C02H C027 113.6(5) . . ?
F00X C02H C027 110.2(5) . . ?
C02O C02I C02A 120.6(5) . . ?
C01K C02J C02Z 120.2(6) . . ?
C01C C02K C01H 117.8(4) . . ?
C01C C02K C020 121.2(4) . . ?
C020 C02K C01H 120.9(4) . . ?
C02T C02L C021 120.8(6) . . ?
C01Y C02M C01S 121.6(5) . . ?
C02P C02N C025 119.8(5) . . ?
C02I C02O C02P 121.1(5) . . ?
C02N C02P C02O 120.1(5) . . ?
F00S C02Q F00V 107.3(5) . . ?
F00S C02Q F00W 106.6(6) . . ?
F00S C02Q C01Y 111.8(5) . . ?
F00V C02Q F00W 108.3(5) . . ?
F00V C02Q C01Y 113.0(5) . . ?
F00W C02Q C01Y 109.6(5) . . ?
C03A C02R C01K 120.2(5) . . ?
C039 C02S C01M 119.8(6) . . ?
C02L C02T C038 121.0(6) . . ?
C028 C02U C02Y 120.8(5) . . ?
C032 C02V C01T 120.3(6) . . ?
C021 C02Y C02U 119.2(5) . . ?
C021 C02Y C035 120.1(5) . . ?
C035 C02Y C02U 120.6(5) . . ?
C03B C02Z C02J 119.4(6) . . ?
C033 C030 C023 120.7(6) . . ?
C01R C031 C033 120.7(5) . . ?
C02V C032 C036 121.0(5) . . ?
C030 C033 C031 119.0(5) . . ?
C037 C034 C024 119.5(6) . . ?
C038 C035 C02Y 120.4(6) . . ?
C032 C036 C029 119.1(6) . . ?
C034 C037 C039 120.3(5) . . ?
C035 C038 C02T 119.4(5) . . ?
C02S C039 C037 120.3(6) . . ?
C02R C03A C03B 120.3(6) . . ?
C03A C03B C02Z 120.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu01 O00B 2.325(3) . ?
Eu01 O00C 2.409(3) . ?
Eu01 O00E 2.402(3) . ?
Eu01 O00F 2.391(3) . ?
Eu01 O00H 2.398(3) . ?
Eu01 O00I 2.339(3) . ?
Eu01 O00M 2.394(3) . ?
Eu01 O00O 2.390(3) . ?
P002 O00B 1.496(3) . ?
P002 C00Y 1.804(5) . ?
P002 C01J 1.791(5) . ?
P002 C01K 1.804(5) . ?
P003 O00I 1.508(3) . ?
P003 C01B 1.806(4) . ?
P003 C01E 1.795(5) . ?
P003 C01M 1.804(5) . ?
F006 C01D 1.327(6) . ?
F007 C014 1.330(5) . ?
F008 C014 1.319(6) . ?
F009 C01D 1.327(6) . ?
F00A C01D 1.337(6) . ?
O00C C013 1.256(5) . ?
F00D C02H 1.318(7) . ?
O00E C01Y 1.249(6) . ?
O00F C01S 1.249(6) . ?
F00G C014 1.332(6) . ?
O00H C017 1.265(5) . ?
F00K C02F 1.336(6) . ?
F00L C02E 1.318(7) . ?
O00M C01O 1.248(5) . ?
F00N C02F 1.329(6) . ?
O00O C027 1.250(6) . ?
F00P C02E 1.345(7) . ?
F00Q C02E 1.322(7) . ?
F00R C02F 1.332(7) . ?
F00S C02Q 1.316(7) . ?
F00U C02H 1.301(7) . ?
F00V C02Q 1.328(7) . ?
F00W C02Q 1.338(8) . ?
F00X C02H 1.352(7) . ?
C00Y C011 1.456(6) . ?
C00Y C01G 1.353(6) . ?
C00Z C019 1.407(7) . ?
C00Z C01B 1.443(6) . ?
C00Z C01I 1.420(6) . ?
C010 C013 1.409(6) . ?
C010 C017 1.381(6) . ?
C011 C012 1.424(7) . ?
C011 C01L 1.395(6) . ?
C012 C01Q 1.368(7) . ?
C013 C014 1.531(6) . ?
C015 C018 1.412(6) . ?
C015 C01A 1.436(7) . ?
C015 C01G 1.433(6) . ?
C016 C019 1.373(7) . ?
C016 C01F 1.396(7) . ?
C017 C01D 1.540(6) . ?
C018 C01L 1.459(7) . ?
C018 C02D 1.421(6) . ?
C01A C01U 1.402(6) . ?
C01A C01W 1.450(7) . ?
C01B C01H 1.361(7) . ?
C01C C01I 1.454(7) . ?
C01C C01P 1.415(6) . ?
C01C C02K 1.408(6) . ?
C01E C01R 1.391(7) . ?
C01E C023 1.384(7) . ?
C01F C01Z 1.368(7) . ?
C01H C02K 1.436(6) . ?
C01I C01Z 1.413(6) . ?
C01J C01T 1.391(7) . ?
C01J C029 1.372(7) . ?
C01K C02J 1.377(7) . ?
C01K C02R 1.400(7) . ?
C01L C02B 1.414(7) . ?
C01M C024 1.370(7) . ?
C01M C02S 1.402(7) . ?
C01N C01P 1.356(7) . ?
C01N C01X 1.421(7) . ?
C01O C022 1.399(7) . ?
C01O C02F 1.521(7) . ?
C01Q C026 1.387(7) . ?
C01R C031 1.385(7) . ?
C01S C02E 1.548(8) . ?
C01S C02M 1.391(8) . ?
C01T C02V 1.399(8) . ?
C01U C02A 1.454(7) . ?
C01U C02G 1.427(7) . ?
C01W C02C 1.343(7) . ?
C01X C020 1.419(6) . ?
C01X C021 1.442(7) . ?
C01Y C02M 1.380(8) . ?
C01Y C02Q 1.550(8) . ?
C020 C028 1.422(7) . ?
C020 C02K 1.436(7) . ?
C021 C02L 1.411(7) . ?
C021 C02Y 1.400(8) . ?
C022 C027 1.385(7) . ?
C023 C030 1.389(8) . ?
C024 C034 1.391(8) . ?
C025 C02A 1.411(7) . ?
C025 C02C 1.425(7) . ?
C025 C02N 1.414(7) . ?
C026 C02B 1.373(7) . ?
C027 C02H 1.534(7) . ?
C028 C02U 1.349(7) . ?
C029 C036 1.389(7) . ?
C02A C02I 1.416(7) . ?
C02D C02G 1.351(7) . ?
C02I C02O 1.365(8) . ?
C02J C02Z 1.400(8) . ?
C02L C02T 1.369(8) . ?
C02N C02P 1.376(8) . ?
C02O C02P 1.395(9) . ?
C02R C03A 1.371(8) . ?
C02S C039 1.374(8) . ?
C02T C038 1.398(9) . ?
C02U C02Y 1.445(8) . ?
C02V C032 1.368(9) . ?
C02Y C035 1.415(8) . ?
C02Z C03B 1.391(10) . ?
C030 C033 1.377(9) . ?
C031 C033 1.393(9) . ?
C032 C036 1.376(9) . ?
C034 C037 1.373(9) . ?
C035 C038 1.372(8) . ?
C037 C039 1.382(10) . ?
C03A C03B 1.388(10) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15.9766 -11.4578 17.8882 -0.0379 -0.0000 0.9993
-27.4604 -4.0680 27.0304 0.1046 -0.9928 0.0585
24.8077 5.6687 -28.9464 -0.1028 0.9752 -0.1959
19.2337 -11.5392 13.7401 -0.0134 0.1300 0.9914
9.4205 15.6192 16.5799 -0.9991 -0.0002 0.0421
-10.5126 -14.6446 -17.7512 0.9934 0.0002 -0.1151
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.757 0.750 847.7 184.4 ?
2 0.250 0.936 0.250 847.7 184.2 ?
3 0.092 0.784 0.890 12.4 0.0 ?
4 0.408 0.284 0.610 12.4 0.0 ?
5 0.592 0.716 0.390 12.4 0.0 ?
6 0.908 0.216 0.110 12.4 0.0 ?
