#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:37 +0300 (Sat, 06 May 2017) $
#$Revision: 196450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042413.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_7042413
loop_
_publ_author_name
'Han, Yongqiang'
'Yan, Pengfei'
'Sun, Jingwen'
'An, Guanghui'
'Yao, Xu'
'Li, Yuxin'
'Li, Guangming'
_publ_section_title
;
 Luminescence and white-light emitting luminescent sensor of
 tetrafluoroterephthalate-lanthanide metal-organic frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4642
_journal_page_last               4653
_journal_paper_doi               10.1039/c7dt00215g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C12 H4 F6 Ho O8'
_chemical_formula_sum            'C12 H4 F6 Ho O8'
_chemical_formula_weight         555.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.208(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.782(5)
_cell_length_b                   11.192(5)
_cell_length_c                   11.547(5)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4364
_cell_measurement_theta_min      3.5680
_cell_volume                     1473.0(11)
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)(compiled Jan 23 2012,18:06:46)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.575
_exptl_absorpt_coefficient_mu    5.488
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1288
_reflns_number_total             1380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00215g2.cif
_cod_data_source_block           11-ho_sq
_cod_depositor_comments
'Adding full bibliography for 7042409--7042422.cif.'
_cod_database_code               7042413
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Restrained distances
 H5B-O5
 0.85 with sigma of 0.02
 H5A-O5
 0.85 with sigma of 0.02
 H5B-H5A
 1.373 with sigma of 0.04
3.a Riding coordinates:
 O5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Ho1 Ho 0.65888(2) 0.500000 0.53047(3) 0.01470(13) Uani 1 2 d S T P
F1 F 0.3688(4) 0.7085(3) 0.0990(4) 0.0552(11) Uani 1 1 d . . .
F2 F 0.3561(4) 0.7125(4) -0.1360(4) 0.0557(11) Uani 1 1 d . . .
F3 F 0.3989(3) 0.1196(3) 0.2550(3) 0.0437(9) Uani 1 1 d . . .
O1 O 0.4614(4) 0.500000 0.3519(5) 0.0254(12) Uani 1 2 d S T P
O2 O 0.2684(5) 0.500000 0.2201(5) 0.0385(16) Uani 1 2 d S T P
O3 O 0.3377(4) 0.4020(4) -0.3450(4) 0.0356(10) Uani 1 1 d . . .
O4 O 0.5925(3) 0.3088(3) 0.5290(4) 0.0286(9) Uani 1 1 d . . .
O5 O 0.8292(3) 0.3725(4) 0.6437(4) 0.0341(10) Uani 1 1 d D . .
H5A H 0.813716 0.298262 0.636507 0.041 Uiso 1 1 d DR . .
H5B H 0.868216 0.388132 0.729837 0.041 Uiso 1 1 d DR . .
C1 C 0.3655(6) 0.500000 0.2343(7) 0.0250(17) Uani 1 2 d S T P
C2 C 0.3651(6) 0.500000 0.1029(7) 0.0247(18) Uani 1 2 d S T P
C3 C 0.3637(5) 0.6045(5) 0.0398(5) 0.0289(13) Uani 1 1 d . . .
C4 C 0.3578(5) 0.6048(5) -0.0837(5) 0.0282(13) Uani 1 1 d . . .
C5 C 0.3513(6) 0.500000 -0.1512(7) 0.0236(17) Uani 1 2 d S T P
C6 C 0.3411(6) 0.500000 -0.2895(7) 0.0243(18) Uani 1 2 d S T P
C7 C 0.500000 0.2621(7) 0.500000 0.0255(17) Uani 1 2 d S T P
C8 C 0.500000 0.1257(6) 0.500000 0.0217(16) Uani 1 2 d S T P
C9 C 0.4489(4) 0.0615(5) 0.3782(5) 0.0260(12) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
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
O1 Ho1 O1 72.38(17) . 5_666
O1 Ho1 O2 122.97(16) . 5_666
O1 Ho1 O3 79.08(14) . 2_655
O1 Ho1 O3 79.08(14) . 5_665
O1 Ho1 O4 74.46(10) . 6_565
O1 Ho1 O4 74.46(10) . .
O1 Ho1 O5 141.53(10) . 6_565
O1 Ho1 O5 141.53(11) . .
O1 Ho1 C1 97.82(19) . 5_666
O1 Ho1 C1 25.44(17) 5_666 5_666
O1 Ho1 C6 149.09(17) 5_666 5_665
O1 Ho1 C6 76.72(18) . 5_665
O2 Ho1 O1 50.59(15) 5_666 5_666
O2 Ho1 C1 25.15(18) 5_666 5_666
O2 Ho1 C6 160.31(19) 5_666 5_665
O3 Ho1 O1 140.70(12) 2_655 5_666
O3 Ho1 O1 140.70(12) 5_665 5_666
O3 Ho1 O2 146.59(12) 5_665 5_666
O3 Ho1 O2 146.59(12) 2_655 5_666
O3 Ho1 O3 53.63(19) 2_655 5_665
O3 Ho1 C1 152.85(10) 5_665 5_666
O3 Ho1 C1 152.85(10) 2_655 5_666
O3 Ho1 C6 26.83(10) 5_665 5_665
O3 Ho1 C6 26.83(10) 2_655 5_665
O4 Ho1 O1 69.46(9) . 5_666
O4 Ho1 O1 69.46(9) 6_565 5_666
O4 Ho1 O2 84.74(10) 6_565 5_666
O4 Ho1 O2 84.74(10) . 5_666
O4 Ho1 O3 77.33(13) . 2_655
O4 Ho1 O3 127.70(13) 6_565 2_655
O4 Ho1 O3 77.33(13) 6_565 5_665
O4 Ho1 O3 127.70(13) . 5_665
O4 Ho1 O4 134.12(16) 6_565 .
O4 Ho1 O5 144.01(14) . 6_565
O4 Ho1 O5 144.01(14) 6_565 .
O4 Ho1 O5 73.62(13) . .
O4 Ho1 O5 73.62(13) 6_565 6_565
O4 Ho1 C1 75.88(10) . 5_666
O4 Ho1 C1 75.88(10) 6_565 5_666
O4 Ho1 C6 102.35(10) 6_565 5_665
O4 Ho1 C6 102.35(10) . 5_665
O5 Ho1 O1 114.72(11) . 5_666
O5 Ho1 O1 114.72(11) 6_565 5_666
O5 Ho1 O2 74.54(12) . 5_666
O5 Ho1 O2 74.54(12) 6_565 5_666
O5 Ho1 O3 73.46(13) 6_565 5_665
O5 Ho1 O3 104.47(14) . 5_665
O5 Ho1 O3 104.46(14) 6_565 2_655
O5 Ho1 O3 73.46(13) . 2_655
O5 Ho1 O5 72.66(19) . 6_565
O5 Ho1 C1 94.69(14) 6_565 5_666
O5 Ho1 C1 94.69(14) . 5_666
O5 Ho1 C6 89.71(14) 6_565 5_665
O5 Ho1 C6 89.71(14) . 5_665
C6 Ho1 C1 174.53(19) 5_665 5_666
Ho1 O1 Ho1 107.62(17) . 5_666
C1 O1 Ho1 163.9(5) . .
C1 O1 Ho1 88.5(4) . 5_666
C1 O2 Ho1 98.3(4) . 5_666
C6 O3 Ho1 92.4(3) . 5_665
C7 O4 Ho1 137.2(4) . .
Ho1 O5 H5A 114.3 . .
Ho1 O5 H5B 107.4 . .
H5A O5 H5B 106.1 . .
O1 C1 Ho1 66.1(4) . 5_666
O1 C1 C2 119.6(6) . .
O2 C1 Ho1 56.5(3) . 5_666
O2 C1 O1 122.6(6) . .
O2 C1 C2 117.8(6) . .
C2 C1 Ho1 174.3(5) . 5_666
C3 C2 C1 121.5(3) 6_565 .
C3 C2 C1 121.5(3) . .
C3 C2 C3 116.9(6) . 6_565
F1 C3 C2 119.5(4) . .
F1 C3 C4 118.9(5) . .
C2 C3 C4 121.7(5) . .
F2 C4 C3 116.2(5) . .
F2 C4 C5 121.9(4) . .
C3 C4 C5 121.8(5) . .
C4 C5 C4 116.0(6) 6_565 .
C4 C5 C6 122.0(3) . .
C4 C5 C6 122.0(3) 6_565 .
O3 C6 Ho1 60.8(3) . 5_665
O3 C6 Ho1 60.8(3) 6_565 5_665
O3 C6 O3 121.4(6) 6_565 .
O3 C6 C5 119.3(3) 6_565 .
O3 C6 C5 119.3(3) . .
C5 C6 Ho1 175.6(5) . 5_665
O4 C7 O4 129.9(7) . 2_656
O4 C7 C8 115.0(4) . .
O4 C7 C8 115.0(4) 2_656 .
C9 C8 C7 121.7(3) . .
C9 C8 C7 121.7(3) 2_656 .
C9 C8 C9 116.7(7) . 2_656
F3 C9 C8 119.5(5) . .
F3 C9 C9 118.8(3) . 6
C8 C9 C9 121.7(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.313(5) .
Ho1 O1 2.669(5) 5_666
Ho1 O2 2.460(5) 5_666
Ho1 O3 2.430(3) 2_655
Ho1 O3 2.430(3) 5_665
Ho1 O4 2.323(4) 6_565
Ho1 O4 2.323(4) .
Ho1 O5 2.409(4) 6_565
Ho1 O5 2.409(4) .
Ho1 C1 2.918(7) 5_666
Ho1 C6 2.782(7) 5_665
F1 C3 1.331(6) .
F2 C4 1.342(7) .
F3 C9 1.349(6) .
O1 C1 1.254(8) .
O2 C1 1.254(8) .
O3 C6 1.257(5) .
O4 C7 1.237(5) .
O5 H5A 0.8499 .
O5 H5B 0.8416 .
C1 C2 1.515(9) .
C2 C3 1.373(6) .
C2 C3 1.373(6) 6_565
C3 C4 1.382(7) .
C4 C5 1.383(6) .
C5 C6 1.522(9) .
C7 C8 1.526(10) .
C8 C9 1.370(6) .
C8 C9 1.370(6) 2_656
C9 C9 1.377(11) 6
