#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:16:08 +0300 (Fri, 05 May 2023) $
#$Revision: 283194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568772.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_1568772
loop_
_publ_author_name
'Duan, Yuefeng'
'Huang, Yuhang'
'Wang, Chongqing'
'Wang, Qian'
'Ge, Kai'
'Lu, Zhiyong'
'Wang, Huijie'
'Duan, Jingui'
'Bai, Junfeng'
'Jin, Wanqin'
_publ_section_title
;
 Formation and fine-tuning of metal--organic frameworks with carboxylic
 pincers for the recognition of a C2H2 tetramer and highly selective
 separation of C2H2/C2H4
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4605
_journal_page_last               4611
_journal_paper_doi               10.1039/D3SC00877K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C26 H20 Cu F6 N8 O4 Zr'
_chemical_formula_weight         777.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.848(5)
_cell_length_b                   16.848(5)
_cell_length_c                   31.093(17)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.617
_cell_measurement_theta_min      2.296
_cell_volume                     8826(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         1.375
_exptl_absorpt_coefficient_mu    0.776
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0583
_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)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                2942
_reflns_number_total             4704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00877k2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 1568769--1568774.cif.'
_cod_original_cell_volume        8826(7)
_cod_database_code               1568772
_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_min   0.893
_shelx_estimated_absorpt_t_max   0.906
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+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
Zr1 Zr 0.46241(6) 0.250000 0.125000 0.0356(3) Uani 1 2 d S TU P . .
Cu1 Cu 0.500000 0.500000 0.12645(4) 0.0328(3) Uani 1 2 d S TU P . .
F1 F 0.4650(2) 0.3667(2) 0.12496(17) 0.0503(11) Uani 1 1 d . U . . .
F2 F 0.5808(4) 0.250000 0.125000 0.078(2) Uani 1 2 d S TU P . .
F3 F 0.4673(3) 0.2544(4) 0.18779(14) 0.0856(15) Uani 1 1 d . U . . .
F4 F 0.3461(4) 0.250000 0.125000 0.103(3) Uani 1 2 d S TU P . .
N3 N 0.5807(4) 0.4754(3) 0.08287(19) 0.0349(15) Uani 1 1 d . U . . .
C9 C 0.6275(4) 0.4149(5) 0.0809(2) 0.0384(17) Uani 1 1 d . U . . .
H9 H 0.625621 0.373392 0.100588 0.046 Uiso 1 1 calc R U . . .
N4 N 0.6794(4) 0.4168(4) 0.0479(2) 0.0393(15) Uani 1 1 d . U . . .
C10 C 0.6583(6) 0.4836(5) 0.0253(3) 0.060(2) Uani 1 1 d . U . . .
H10 H 0.680219 0.500666 -0.000530 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6002(5) 0.5198(5) 0.0474(3) 0.051(2) Uani 1 1 d . U . . .
H11 H 0.576761 0.567783 0.039858 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7424(6) 0.3639(4) 0.0405(2) 0.0406(17) Uani 1 1 d . U . . .
C7 C 0.7435(5) 0.2895(4) 0.0606(2) 0.0434(18) Uani 1 1 d . U . . .
H7 H 0.700924 0.272135 0.077200 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8104(5) 0.2427(6) 0.0549(3) 0.058(2) Uani 1 1 d . U . . .
C3 C 0.8707(5) 0.2665(6) 0.0275(3) 0.060(2) Uani 1 1 d . U . . .
H3 H 0.914810 0.234048 0.023587 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8027(5) 0.3858(5) 0.0140(2) 0.0436(19) Uani 1 1 d . U . . .
H5 H 0.801103 0.435082 0.000623 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8661(5) 0.3362(5) 0.0067(3) 0.050(2) Uani 1 1 d . U . . .
N2 N 0.9248(4) 0.3609(4) -0.0226(2) 0.0566(18) Uani 1 1 d . U . . .
C8 C 0.9156(5) 0.4122(5) -0.0545(2) 0.0424(18) Uani 1 1 d . U . . .
H8 H 0.868946 0.439657 -0.060435 0.051 Uiso 1 1 calc R U . . .
N1 N 0.9840(3) 0.4189(4) -0.0774(2) 0.0393(16) Uani 1 1 d . U . . .
C13 C 1.0333(6) 0.3740(6) -0.0568(3) 0.071(3) Uani 1 1 d . U . . .
H13 H 1.085782 0.367034 -0.065338 0.085 Uiso 1 1 calc R U . . .
C12 C 1.0022(7) 0.3383(7) -0.0221(3) 0.086(3) Uani 1 1 d . U . . .
H12 H 1.027711 0.305786 -0.002263 0.103 Uiso 1 1 calc R U . . .
C1 C 0.8117(7) 0.1624(6) 0.0774(4) 0.078(3) Uani 1 1 d . U . . .
O1 O 0.7573(5) 0.1379(3) 0.0960(2) 0.0718(18) Uani 1 1 d . U . . .
O2 O 0.8757(6) 0.1238(6) 0.0695(3) 0.150(4) Uani 1 1 d . U . . .
H2A H 0.873325 0.079682 0.082661 0.225 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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'
Zr Zr -2.9673 0.5597 '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
F3 Zr1 F3 175.1(3) . 5 ?
F3 Zr1 F4 92.43(17) . . ?
F3 Zr1 F4 92.43(17) 5 . ?
F3 Zr1 F1 92.1(2) . 5 ?
F3 Zr1 F1 87.8(2) 5 5 ?
F4 Zr1 F1 91.28(12) . 5 ?
F3 Zr1 F1 87.8(2) . . ?
F3 Zr1 F1 92.1(2) 5 . ?
F4 Zr1 F1 91.28(12) . . ?
F1 Zr1 F1 177.4(2) 5 . ?
F3 Zr1 F2 87.57(17) . . ?
F3 Zr1 F2 87.57(17) 5 . ?
F4 Zr1 F2 180.0 . . ?
F1 Zr1 F2 88.72(12) 5 . ?
F1 Zr1 F2 88.72(12) . . ?
N3 Cu1 N3 92.7(4) . 11_554 ?
N3 Cu1 N1 89.6(2) . 2_645 ?
N3 Cu1 N1 175.3(3) 11_554 2_645 ?
N3 Cu1 N1 175.3(3) . 12_464 ?
N3 Cu1 N1 89.6(2) 11_554 12_464 ?
N1 Cu1 N1 88.3(4) 2_645 12_464 ?
N3 Cu1 F1 87.6(2) . . ?
N3 Cu1 F1 90.8(2) 11_554 . ?
N1 Cu1 F1 93.3(2) 2_645 . ?
N1 Cu1 F1 88.3(2) 12_464 . ?
N3 Cu1 F1 90.8(2) . 11_554 ?
N3 Cu1 F1 87.6(2) 11_554 11_554 ?
N1 Cu1 F1 88.3(2) 2_645 11_554 ?
N1 Cu1 F1 93.3(2) 12_464 11_554 ?
F1 Cu1 F1 177.7(3) . 11_554 ?
Zr1 F1 Cu1 166.5(2) . . ?
C9 N3 C11 104.2(6) . . ?
C9 N3 Cu1 128.5(5) . . ?
C11 N3 Cu1 127.2(5) . . ?
N3 C9 N4 114.5(7) . . ?
N3 C9 H9 122.8 . . ?
N4 C9 H9 122.8 . . ?
C9 N4 C10 103.9(7) . . ?
C9 N4 C6 126.9(6) . . ?
C10 N4 C6 129.1(6) . . ?
C11 C10 N4 107.4(8) . . ?
C11 C10 H10 126.3 . . ?
N4 C10 H10 126.3 . . ?
C10 C11 N3 109.8(8) . . ?
C10 C11 H11 125.1 . . ?
N3 C11 H11 125.1 . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 N4 119.5(6) . . ?
C7 C6 N4 120.3(7) . . ?
C2 C7 C6 117.5(8) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C3 C2 C7 120.7(8) . . ?
C3 C2 C1 121.9(9) . . ?
C7 C2 C1 117.2(8) . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 C5 C4 121.1(8) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 N2 121.9(8) . . ?
C5 C4 N2 118.3(8) . . ?
C8 N2 C12 107.6(8) . . ?
C8 N2 C4 126.5(7) . . ?
C12 N2 C4 125.8(8) . . ?
N2 C8 N1 110.3(7) . . ?
N2 C8 H8 124.9 . . ?
N1 C8 H8 124.9 . . ?
C13 N1 C8 103.8(7) . . ?
C13 N1 Cu1 131.9(6) . 10_644 ?
C8 N1 Cu1 123.1(5) . 10_644 ?
N1 C13 C12 114.1(9) . . ?
N1 C13 H13 123.0 . . ?
C12 C13 H13 123.0 . . ?
C13 C12 N2 103.9(9) . . ?
C13 C12 H12 128.0 . . ?
N2 C12 H12 128.0 . . ?
O1 C1 O2 125.4(11) . . ?
O1 C1 C2 122.2(10) . . ?
O2 C1 C2 112.0(10) . . ?
C1 O2 H2A 108.1 . . ?
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
Zr1 F3 1.955(5) . ?
Zr1 F3 1.955(5) 5 ?
Zr1 F4 1.960(7) . ?
Zr1 F1 1.967(4) 5 ?
Zr1 F1 1.967(4) . ?
Zr1 F2 1.995(6) . ?
Cu1 N3 1.964(6) . ?
Cu1 N3 1.964(6) 11_554 ?
Cu1 N1 2.001(6) 2_645 ?
Cu1 N1 2.001(6) 12_464 ?
Cu1 F1 2.322(4) . ?
Cu1 F1 2.322(4) 11_554 ?
N3 C9 1.291(9) . ?
N3 C11 1.372(9) . ?
C9 N4 1.347(9) . ?
C9 H9 0.9300 . ?
N4 C10 1.375(10) . ?
N4 C6 1.404(9) . ?
C10 C11 1.342(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C6 C5 1.360(10) . ?
C6 C7 1.401(9) . ?
C7 C2 1.388(10) . ?
C7 H7 0.9300 . ?
C2 C3 1.384(11) . ?
C2 C1 1.523(12) . ?
C3 C4 1.344(11) . ?
C3 H3 0.9300 . ?
C5 C4 1.374(11) . ?
C5 H5 0.9300 . ?
C4 N2 1.407(10) . ?
N2 C8 1.326(9) . ?
N2 C12 1.359(12) . ?
C8 N1 1.359(9) . ?
C8 H8 0.9300 . ?
N1 C13 1.292(10) . ?
C13 C12 1.343(12) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C1 O1 1.159(11) . ?
C1 O2 1.283(12) . ?
O2 H2A 0.8499 . ?
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
C11 N3 C9 N4 2.7(9) . . . . ?
Cu1 N3 C9 N4 -176.9(5) . . . . ?
N3 C9 N4 C10 -4.5(10) . . . . ?
N3 C9 N4 C6 172.6(7) . . . . ?
C9 N4 C10 C11 4.3(10) . . . . ?
C6 N4 C10 C11 -172.7(8) . . . . ?
N4 C10 C11 N3 -3.0(11) . . . . ?
C9 N3 C11 C10 0.3(10) . . . . ?
Cu1 N3 C11 C10 179.9(6) . . . . ?
C9 N4 C6 C5 -160.7(8) . . . . ?
C10 N4 C6 C5 15.7(13) . . . . ?
C9 N4 C6 C7 18.8(13) . . . . ?
C10 N4 C6 C7 -164.9(8) . . . . ?
C5 C6 C7 C2 4.6(12) . . . . ?
N4 C6 C7 C2 -174.8(7) . . . . ?
C6 C7 C2 C3 -4.9(13) . . . . ?
C6 C7 C2 C1 179.0(8) . . . . ?
C7 C2 C3 C4 1.2(14) . . . . ?
C1 C2 C3 C4 177.0(9) . . . . ?
C7 C6 C5 C4 -0.7(13) . . . . ?
N4 C6 C5 C4 178.8(8) . . . . ?
C2 C3 C4 C5 3.0(14) . . . . ?
C2 C3 C4 N2 -177.5(8) . . . . ?
C6 C5 C4 C3 -3.2(14) . . . . ?
C6 C5 C4 N2 177.2(8) . . . . ?
C3 C4 N2 C8 156.0(9) . . . . ?
C5 C4 N2 C8 -24.4(14) . . . . ?
C3 C4 N2 C12 -26.5(15) . . . . ?
C5 C4 N2 C12 153.0(10) . . . . ?
C12 N2 C8 N1 5.1(11) . . . . ?
C4 N2 C8 N1 -177.1(8) . . . . ?
N2 C8 N1 C13 -3.2(10) . . . . ?
N2 C8 N1 Cu1 -172.0(5) . . . 10_644 ?
C8 N1 C13 C12 0.0(12) . . . . ?
Cu1 N1 C13 C12 167.4(8) 10_644 . . . ?
N1 C13 C12 N2 3.0(14) . . . . ?
C8 N2 C12 C13 -4.8(12) . . . . ?
C4 N2 C12 C13 177.4(9) . . . . ?
C3 C2 C1 O1 -170.3(10) . . . . ?
C7 C2 C1 O1 5.8(16) . . . . ?
C3 C2 C1 O2 3.3(16) . . . . ?
C7 C2 C1 O2 179.3(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.008 -0.003 3977 1301 ' '
