#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:21:08 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245936.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_7245936
loop_
_publ_author_name
'Liu, Zhiqing'
'Wu, Ying'
'Zhong, Yuan-Hui'
'Chung, Lai-Hon'
'Liao, Wei-Ming'
'Yang, Xianghua'
'He, Jun'
_publ_section_title
;
 Elucidating phase transformation of Eu-based metal organic framework with
 intermediate isolation and theoretical calculations
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              347
_journal_page_last               351
_journal_paper_doi               10.1039/D2CE01466A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H14 Eu2 F4 N2 O10 S4'
_chemical_formula_sum            'C22 H14 Eu2 F4 N2 O10 S4'
_chemical_formula_weight         974.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2d4frr
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.078(2)
_cell_angle_beta                 94.529(2)
_cell_angle_gamma                92.030(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4105(14)
_cell_length_b                   9.5147(14)
_cell_length_c                   9.8831(15)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.63
_cell_volume                     846.1(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_min         2.916
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_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)+(0.0300P)²+0.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3422
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01466a2.cif
_cod_data_source_block           12_sq
_cod_depositor_comments
'Adding full bibliography for 7245936--7245937.cif.'
_cod_database_code               7245936
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.424
_shelx_estimated_absorpt_t_min   0.381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.72177(2) 0.55348(2) 0.47797(2) 0.01248(7) Uani 1 1 d . . . . .
S1 S 0.81589(10) 0.71986(10) 0.29680(10) 0.0255(2) Uani 1 1 d . . . . .
S2 S 0.31128(9) 0.65092(9) -0.19948(9) 0.01794(18) Uani 1 1 d . . . . .
F1 F 0.2512(2) 0.6176(2) 0.0797(2) 0.0254(5) Uani 1 1 d . . . . .
F2 F 0.8026(3) 1.0347(3) 0.2988(3) 0.0386(6) Uani 1 1 d . . . . .
O1 O 1.1717(2) 0.6656(3) 0.5140(3) 0.0219(5) Uani 1 1 d . . . . .
O2 O 0.9513(2) 0.6478(3) 0.5790(3) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.4720(2) 0.5463(3) 0.3844(3) 0.0195(5) Uani 1 1 d . . . . .
O4 O 0.2734(3) 0.4378(3) 0.2649(3) 0.0266(6) Uani 1 1 d . . . . .
O5 O 0.6482(3) 0.7873(3) 0.5928(3) 0.0364(7) Uani 1 1 d . . . . .
N00B N 0.5759(4) 1.0046(4) 0.7196(4) 0.0333(8) Uani 1 1 d . . . . .
C1 C 1.0503(3) 0.7135(3) 0.5372(4) 0.0158(7) Uani 1 1 d . . . . .
C2 C 1.0219(3) 0.8610(4) 0.5156(4) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.9165(4) 0.8731(4) 0.4109(4) 0.0179(7) Uani 1 1 d . . . . .
C4 C 0.9001(4) 1.0145(4) 0.4004(4) 0.0202(7) Uani 1 1 d . . . . .
C5 C 0.4144(3) 0.5627(4) -0.0945(4) 0.0155(7) Uani 1 1 d . . . . .
C6 C 0.3751(3) 0.5558(4) 0.0364(4) 0.0172(7) Uani 1 1 d . . . . .
C7 C 0.4539(3) 0.4977(4) 0.1302(4) 0.0156(6) Uani 1 1 d . . . . .
C8 C 0.3961(3) 0.4945(4) 0.2671(4) 0.0166(7) Uani 1 1 d . . . . .
C9 C 0.5831(4) 0.8620(4) 0.6868(5) 0.0350(10) Uani 1 1 d . . . . .
H9 H 0.534258 0.812998 0.740054 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6418(9) 1.0919(7) 0.6380(8) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.731777 1.136063 0.686540 0.121 Uiso 1 1 calc R U . . .
H10B H 0.580048 1.167192 0.627817 0.121 Uiso 1 1 calc R U . . .
H10C H 0.657019 1.029858 0.546269 0.121 Uiso 1 1 calc R U . . .
C11 C 0.4998(5) 1.0816(6) 0.8393(6) 0.0505(13) Uani 1 1 d . . . . .
H11A H 0.446808 1.011545 0.872290 0.076 Uiso 1 1 calc R U . . .
H11B H 0.435367 1.145758 0.809916 0.076 Uiso 1 1 calc R U . . .
H11C H 0.567334 1.137944 0.914239 0.076 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
S1 Eu1 Eu1 124.96(2) . 2_666 ?
S1 Eu1 S2 75.68(3) . 2_665 ?
S1 Eu1 C8 156.37(7) . 2_666 ?
S2 Eu1 Eu1 88.433(18) 2_665 2_666 ?
S2 Eu1 C8 125.33(7) 2_665 2_666 ?
O1 Eu1 Eu1 101.43(6) 2_766 2_666 ?
O1 Eu1 S1 120.88(7) 2_766 . ?
O1 Eu1 S2 70.77(7) 2_766 2_665 ?
O1 Eu1 O3 82.05(8) 2_766 2_666 ?
O1 Eu1 O3 120.12(8) 2_766 . ?
O1 Eu1 O4 77.01(9) 2_766 2_666 ?
O1 Eu1 C8 79.79(9) 2_766 2_666 ?
O2 Eu1 Eu1 150.42(6) . 2_666 ?
O2 Eu1 S1 75.86(6) . . ?
O2 Eu1 S2 119.13(7) . 2_665 ?
O2 Eu1 O1 79.97(8) . 2_766 ?
O2 Eu1 O3 123.83(8) . 2_666 ?
O2 Eu1 O3 159.91(9) . . ?
O2 Eu1 O4 74.16(8) . 2_666 ?
O2 Eu1 O5 85.33(10) . . ?
O2 Eu1 C8 98.79(9) . 2_666 ?
O3 Eu1 Eu1 33.16(6) . 2_666 ?
O3 Eu1 Eu1 30.26(5) 2_666 2_666 ?
O3 Eu1 S1 92.42(6) . . ?
O3 Eu1 S1 153.92(6) 2_666 . ?
O3 Eu1 S2 72.16(6) . 2_665 ?
O3 Eu1 S2 103.74(6) 2_666 2_665 ?
O3 Eu1 O3 63.42(9) . 2_666 ?
O3 Eu1 O4 108.07(8) . 2_666 ?
O3 Eu1 C8 85.38(8) . 2_666 ?
O3 Eu1 C8 25.39(8) 2_666 2_666 ?
O4 Eu1 Eu1 77.38(5) 2_666 2_666 ?
O4 Eu1 S1 141.28(6) 2_666 . ?
O4 Eu1 S2 141.31(7) 2_666 2_665 ?
O4 Eu1 O3 49.98(7) 2_666 2_666 ?
O4 Eu1 C8 24.66(8) 2_666 2_666 ?
O5 Eu1 Eu1 79.45(7) . 2_666 ?
O5 Eu1 S1 79.13(8) . . ?
O5 Eu1 S2 138.33(8) . 2_665 ?
O5 Eu1 O1 150.61(11) . 2_766 ?
O5 Eu1 O3 85.31(10) . 2_666 ?
O5 Eu1 O3 76.35(9) . . ?
O5 Eu1 O4 74.54(11) . 2_666 ?
O5 Eu1 C8 77.48(10) . 2_666 ?
C8 Eu1 Eu1 53.28(6) 2_666 2_666 ?
C3 S1 Eu1 105.02(12) . . ?
C5 S2 Eu1 104.96(11) . 2_665 ?
C1 O1 Eu1 134.0(2) . 2_766 ?
C1 O2 Eu1 132.9(2) . . ?
Eu1 O3 Eu1 116.58(9) . 2_666 ?
C8 O3 Eu1 91.22(19) . 2_666 ?
C8 O3 Eu1 138.2(2) . . ?
C8 O4 Eu1 98.5(2) . 2_666 ?
C9 O5 Eu1 147.6(3) . . ?
C9 N00B C10 121.6(4) . . ?
C9 N00B C11 120.6(4) . . ?
C10 N00B C11 117.8(4) . . ?
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C2 C1 119.9(3) 2_776 . ?
C4 C2 C3 119.9(3) 2_776 . ?
C2 C3 S1 122.7(3) . . ?
C4 C3 S1 122.1(3) . . ?
C4 C3 C2 115.2(3) . . ?
F2 C4 C2 116.3(3) . 2_776 ?
F2 C4 C3 118.7(3) . . ?
C2 C4 C3 125.0(3) 2_776 . ?
C6 C5 S2 121.5(3) . . ?
C6 C5 C7 114.6(3) . 2_665 ?
C7 C5 S2 123.8(3) 2_665 . ?
F1 C6 C5 117.5(3) . . ?
F1 C6 C7 116.8(3) . . ?
C7 C6 C5 125.6(3) . . ?
C5 C7 C8 120.4(3) 2_665 . ?
C6 C7 C5 119.8(3) . 2_665 ?
C6 C7 C8 119.8(3) . . ?
O3 C8 Eu1 63.39(18) . 2_666 ?
O3 C8 C7 120.5(3) . . ?
O4 C8 Eu1 56.88(18) . 2_666 ?
O4 C8 O3 120.0(3) . . ?
O4 C8 C7 119.5(3) . . ?
C7 C8 Eu1 172.6(2) . 2_666 ?
O5 C9 N00B 126.2(4) . . ?
O5 C9 H9 116.9 . . ?
N00B C9 H9 116.9 . . ?
N00B C10 H10A 109.5 . . ?
N00B C10 H10B 109.5 . . ?
N00B C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N00B C11 H11A 109.5 . . ?
N00B C11 H11B 109.5 . . ?
N00B C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
Eu1 Eu1 4.3449(7) 2_666 ?
Eu1 S1 2.8667(10) . ?
Eu1 S2 2.8830(9) 2_665 ?
Eu1 O1 2.363(2) 2_766 ?
Eu1 O2 2.344(2) . ?
Eu1 O3 2.657(2) 2_666 ?
Eu1 O3 2.449(2) . ?
Eu1 O4 2.516(3) 2_666 ?
Eu1 O5 2.356(3) . ?
Eu1 C8 2.971(3) 2_666 ?
S1 C3 1.766(3) . ?
S2 C5 1.761(3) . ?
F1 C6 1.370(4) . ?
F2 C4 1.364(4) . ?
O1 C1 1.260(4) . ?
O2 C1 1.261(4) . ?
O3 C8 1.275(4) . ?
O4 C8 1.253(4) . ?
O5 C9 1.224(5) . ?
N00B C9 1.310(5) . ?
N00B C10 1.462(7) . ?
N00B C11 1.463(6) . ?
C1 C2 1.506(4) . ?
C2 C3 1.408(5) . ?
C2 C4 1.389(5) 2_776 ?
C3 C4 1.390(5) . ?
C5 C6 1.391(5) . ?
C5 C7 1.414(5) 2_665 ?
C6 C7 1.385(5) . ?
C7 C8 1.505(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 S1 C3 C2 47.4(3) . . . . ?
Eu1 S1 C3 C4 -134.7(3) . . . . ?
Eu1 S2 C5 C6 -131.9(3) 2_665 . . . ?
Eu1 S2 C5 C7 52.3(3) 2_665 . . 2_665 ?
Eu1 O1 C1 O2 2.8(6) 2_766 . . . ?
Eu1 O1 C1 C2 -178.1(2) 2_766 . . . ?
Eu1 O2 C1 O1 -117.3(3) . . . . ?
Eu1 O2 C1 C2 63.6(4) . . . . ?
Eu1 O3 C8 Eu1 134.0(3) . . . 2_666 ?
Eu1 O3 C8 O4 5.8(3) 2_666 . . . ?
Eu1 O3 C8 O4 139.8(3) . . . . ?
Eu1 O3 C8 C7 -172.9(3) 2_666 . . . ?
Eu1 O3 C8 C7 -38.9(5) . . . . ?
Eu1 O4 C8 O3 -6.2(3) 2_666 . . . ?
Eu1 O4 C8 C7 172.5(3) 2_666 . . . ?
Eu1 O5 C9 N00B 175.8(3) . . . . ?
S1 C3 C4 F2 0.2(5) . . . . ?
S1 C3 C4 C2 -178.4(3) . . . 2_776 ?
S2 C5 C6 F1 1.4(4) . . . . ?
S2 C5 C6 C7 -175.5(3) . . . . ?
F1 C6 C7 C5 -177.6(3) . . . 2_665 ?
F1 C6 C7 C8 4.6(5) . . . . ?
O1 C1 C2 C3 116.4(4) . . . . ?
O1 C1 C2 C4 -63.7(5) . . . 2_776 ?
O2 C1 C2 C3 -64.5(5) . . . . ?
O2 C1 C2 C4 115.4(4) . . . 2_776 ?
C1 C2 C3 S1 -1.8(5) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 F2 178.2(3) . . . . ?
C2 C3 C4 C2 -0.4(6) . . . 2_776 ?
C4 C2 C3 S1 178.3(3) 2_776 . . . ?
C4 C2 C3 C4 0.3(6) 2_776 . . . ?
C5 C6 C7 C5 -0.7(6) . . . 2_665 ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C5 C7 C8 O3 53.9(5) 2_665 . . . ?
C5 C7 C8 O4 -124.8(3) 2_665 . . . ?
C6 C7 C8 O3 -128.3(3) . . . . ?
C6 C7 C8 O4 53.0(5) . . . . ?
C7 C5 C6 F1 177.6(3) 2_665 . . . ?
C7 C5 C6 C7 0.7(6) 2_665 . . . ?
C10 N00B C9 O5 3.5(8) . . . . ?
C11 N00B C9 O5 -177.0(4) . . . . ?
