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#$Date: 2022-02-03 00:52:02 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129646.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_7129646
loop_
_publ_author_name
'Wu, Jia-Wei'
'Long, Bing-Fan'
'Wang, Meng-Fan'
'Young, David James'
'Hu, Fei-Long'
'Mi, Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Tunable photosalient behaviours within coordination polymers via
 functional molecular prearrangements
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07139D
_journal_year                    2022
_chemical_formula_sum            'C36 H28 Cd Cl2 N2 O4'
_chemical_formula_weight         735.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.521(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.7469(14)
_cell_length_b                   13.0363(6)
_cell_length_c                   15.4303(7)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.11
_cell_volume                     7063.6(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20602
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.295
_exptl_absorpt_coefficient_mu    0.808
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       rod
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0593
_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)+(0.0797P)²+31.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4607
_reflns_number_total             6209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07139d7.cif
_cod_data_source_block           CP1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129646
_shelx_shelxl_version_number     2017/1
_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   0.836
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.16247(17) 0.3149(6) 0.1396(5) 0.0719(18) Uani 1 1 d . . . . .
C2 C 0.1331(2) 0.3574(7) 0.1712(6) 0.129(3) Uani 1 1 d G U . . .
C3 C 0.1225(3) 0.4592(7) 0.1498(7) 0.191(4) Uani 1 1 d G U . . .
H3 H 0.134066 0.498221 0.117191 0.229 Uiso 1 1 calc R U . . .
C4 C 0.0946(3) 0.5026(7) 0.1770(9) 0.235(5) Uani 1 1 d G U . . .
H4 H 0.087469 0.570653 0.162646 0.283 Uiso 1 1 calc R U . . .
C5 C 0.0772(3) 0.4442(10) 0.2257(9) 0.245(5) Uani 1 1 d G U . . .
C6 C 0.0878(3) 0.3424(9) 0.2472(7) 0.227(5) Uani 1 1 d G U . . .
H6 H 0.076209 0.303394 0.279736 0.272 Uiso 1 1 calc R U . . .
C7 C 0.1157(2) 0.2990(6) 0.2199(6) 0.153(5) Uani 1 1 d G . . . .
H7 H 0.122806 0.230960 0.234282 0.183 Uiso 1 1 calc R U . . .
C8 C 0.25885(15) 0.0704(4) 0.0695(4) 0.0506(13) Uani 1 1 d . . . . .
C9 C 0.27672(16) -0.0310(4) 0.0706(4) 0.0542(13) Uani 1 1 d . . . . .
C10 C 0.3037(2) -0.0442(5) 0.0304(5) 0.0786(19) Uani 1 1 d . . . . .
H10 H 0.311252 0.011610 0.003628 0.094 Uiso 1 1 calc R U . . .
C11 C 0.3198(3) -0.1404(7) 0.0296(6) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.337521 -0.149908 0.001521 0.119 Uiso 1 1 calc R U . . .
C12 C 0.3089(3) -0.2200(6) 0.0709(6) 0.099(3) Uani 1 1 d . . . . .
C13 C 0.2664(2) -0.1146(5) 0.1110(5) 0.080(2) Uani 1 1 d . . . . .
H13 H 0.248374 -0.106945 0.138544 0.096 Uiso 1 1 calc R U . . .
C14 C 0.2951(2) 0.2675(6) 0.2469(5) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.293629 0.196293 0.245689 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3272(2) 0.3142(7) 0.3107(5) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.347009 0.274925 0.350601 0.108 Uiso 1 1 calc R U . . .
C16 C 0.32905(19) 0.4213(6) 0.3139(5) 0.0713(18) Uani 1 1 d . . . . .
C17 C 0.29962(19) 0.4744(6) 0.2563(5) 0.0767(19) Uani 1 1 d . . . . .
H17 H 0.299716 0.545738 0.257965 0.092 Uiso 1 1 calc R U . . .
C18 C 0.26952(19) 0.4230(5) 0.1953(5) 0.0733(18) Uani 1 1 d . . . . .
H18 H 0.249326 0.461424 0.155677 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3622(2) 0.4781(7) 0.3786(5) 0.088(2) Uani 1 1 d . . . . .
H19 H 0.360313 0.549102 0.380607 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3943(2) 0.4346(7) 0.4339(5) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.394980 0.363353 0.432983 0.099 Uiso 1 1 calc R U . . .
C21 C 0.42937(18) 0.4867(7) 0.4974(4) 0.0764(19) Uani 1 1 d . . . . .
C22 C 0.4586(2) 0.4275(7) 0.5543(6) 0.094(2) Uani 1 1 d . . . . .
C23 C 0.4924(2) 0.4786(8) 0.6161(5) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.512496 0.440209 0.656156 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4949(2) 0.5854(7) 0.6160(5) 0.087(2) Uani 1 1 d . . . . .
C25 C 0.4639(2) 0.6430(7) 0.5577(6) 0.093(2) Uani 1 1 d . . . . .
C26 C 0.4331(2) 0.5934(7) 0.4999(5) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.413148 0.632148 0.459478 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4650(3) 0.7606(7) 0.5591(9) 0.136(4) Uani 1 1 d . . . . .
H27A H 0.440026 0.786807 0.523996 0.205 Uiso 1 1 calc R U . . .
H27B H 0.482624 0.784288 0.531895 0.205 Uiso 1 1 calc R U . . .
H27C H 0.472859 0.784318 0.622269 0.205 Uiso 1 1 calc R U . . .
C28 C 0.4570(3) 0.3141(9) 0.5564(8) 0.149(4) Uani 1 1 d . . . . .
H28A H 0.435018 0.293209 0.569226 0.223 Uiso 1 1 calc R U . . .
H28B H 0.479568 0.288297 0.604095 0.223 Uiso 1 1 calc R U . . .
H28C H 0.455294 0.287159 0.497051 0.223 Uiso 1 1 calc R U . . .
C29 C 0.5602(2) 0.5902(7) 0.7297(5) 0.087(2) Uani 1 1 d . . . . .
H29 H 0.560347 0.519765 0.720104 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5301(2) 0.6332(8) 0.6818(5) 0.098(3) Uani 1 1 d . . . . .
H30 H 0.529626 0.704147 0.687710 0.118 Uiso 1 1 calc R U . . .
C31 C 0.59676(17) 0.6316(5) 0.8012(4) 0.0671(16) Uani 1 1 d . . . . .
C32 C 0.6045(2) 0.7327(6) 0.8191(6) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.587193 0.781879 0.784586 0.106 Uiso 1 1 calc R U . . .
C36 C 0.2825(3) -0.2091(6) 0.1106(6) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.275383 -0.265254 0.137524 0.126 Uiso 1 1 calc R U . . .
C33 C 0.6378(2) 0.7625(5) 0.8880(6) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.642186 0.832271 0.899217 0.108 Uiso 1 1 calc R U . . .
C34 C 0.65648(17) 0.6005(5) 0.9206(5) 0.0724(18) Uani 1 1 d . . . . .
H34 H 0.674339 0.552504 0.954961 0.087 Uiso 1 1 calc R U . . .
C35 C 0.62374(19) 0.5656(5) 0.8531(5) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.620049 0.495405 0.842892 0.100 Uiso 1 1 calc R U . . .
Cd1 Cd 0.21582(2) 0.24700(3) 0.07144(3) 0.05059(18) Uani 1 1 d . . . . .
Cl1 Cl 0.32946(11) -0.33926(19) 0.0686(2) 0.1652(14) Uani 1 1 d . . . . .
Cl2 Cl 0.0591(4) 0.4719(12) 0.3255(11) 0.298(6) Uani 0.5 1 d . U P A 1
Cl2' Cl 0.0330(3) 0.5230(11) 0.2110(12) 0.312(7) Uani 0.5 1 d . . P A 2
N1 N 0.26689(14) 0.3202(4) 0.1883(3) 0.0639(13) Uani 1 1 d . . . . .
N2 N 0.66397(13) 0.6975(4) 0.9394(3) 0.0574(12) Uani 1 1 d . . . . .
O1 O 0.17140(15) 0.2238(4) 0.1559(3) 0.0828(13) Uani 1 1 d . . . . .
O2 O 0.17721(14) 0.3733(4) 0.0983(4) 0.0820(13) Uani 1 1 d . . . . .
O3 O 0.23493(12) 0.0799(3) 0.1067(3) 0.0666(11) Uani 1 1 d . . . . .
O4 O 0.26742(14) 0.1441(3) 0.0297(3) 0.0738(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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 O2 123.4(6) . . ?
O1 C1 C2 118.5(7) . . ?
O2 C1 C2 118.1(7) . . ?
O1 C1 Cd1 65.3(4) . . ?
O2 C1 Cd1 58.2(3) . . ?
C2 C1 Cd1 175.9(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.7(7) . . ?
C7 C2 C1 122.3(7) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 Cl2' 101.9(9) . . ?
C6 C5 Cl2' 135.0(9) . . ?
C4 C5 Cl2 134.6(8) . . ?
C6 C5 Cl2 98.2(8) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
O3 C8 O4 121.1(5) . . ?
O3 C8 C9 119.3(5) . . ?
O4 C8 C9 119.7(5) . . ?
C13 C9 C10 118.7(6) . . ?
C13 C9 C8 120.4(6) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 120.5(7) . . ?
C12 C11 C10 118.4(8) . . ?
C36 C12 C11 122.1(7) . . ?
C36 C12 Cl1 120.6(8) . . ?
C11 C12 Cl1 117.2(8) . . ?
C36 C13 C9 120.4(8) . . ?
N1 C14 C15 122.4(7) . . ?
C14 C15 C16 118.9(7) . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 C19 118.7(7) . . ?
C15 C16 C19 122.9(7) . . ?
C16 C17 C18 119.1(7) . . ?
N1 C18 C17 124.5(7) . . ?
C20 C19 C16 124.5(8) . . ?
C19 C20 C21 127.6(8) . . ?
C22 C21 C26 119.7(7) . . ?
C22 C21 C20 118.5(8) . . ?
C26 C21 C20 121.8(7) . . ?
C21 C22 C23 118.1(8) . . ?
C21 C22 C28 123.1(8) . . ?
C23 C22 C28 118.7(9) . . ?
C24 C23 C22 120.2(8) . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 C30 117.6(8) . . ?
C25 C24 C30 122.8(8) . . ?
C26 C25 C24 118.9(9) . . ?
C26 C25 C27 120.1(9) . . ?
C24 C25 C27 121.0(8) . . ?
C25 C26 C21 123.4(8) . . ?
C30 C29 C31 131.6(9) . . ?
C29 C30 C24 127.9(10) . . ?
C35 C31 C32 116.1(6) . . ?
C35 C31 C29 119.5(6) . . ?
C32 C31 C29 124.4(7) . . ?
C31 C32 C33 120.0(7) . . ?
C12 C36 C13 119.8(8) . . ?
N2 C33 C32 123.7(6) . . ?
N2 C34 C35 123.6(6) . . ?
C31 C35 C34 120.9(6) . . ?
O3 Cd1 N1 96.14(18) . . ?
O3 Cd1 O2 142.11(17) . . ?
N1 Cd1 O2 88.08(17) . . ?
O3 Cd1 N2 91.98(16) . 3_444 ?
N1 Cd1 N2 170.61(18) . 3_444 ?
O2 Cd1 N2 88.40(17) . 3_444 ?
O3 Cd1 O4 126.17(15) . 7 ?
N1 Cd1 O4 85.31(18) . 7 ?
O2 Cd1 O4 91.68(17) . 7 ?
N2 Cd1 O4 86.09(17) 3_444 7 ?
O3 Cd1 O1 88.50(16) . . ?
N1 Cd1 O1 99.85(17) . . ?
O2 Cd1 O1 53.77(17) . . ?
N2 Cd1 O1 85.04(17) 3_444 . ?
O4 Cd1 O1 144.47(16) 7 . ?
O3 Cd1 O4 51.58(14) . . ?
N1 Cd1 O4 85.47(16) . . ?
O2 Cd1 O4 165.70(16) . . ?
N2 Cd1 O4 95.96(16) 3_444 . ?
O4 Cd1 O4 75.10(15) 7 . ?
O1 Cd1 O4 140.06(15) . . ?
O3 Cd1 C1 115.3(2) . . ?
N1 Cd1 C1 95.01(18) . . ?
O2 Cd1 C1 27.0(2) . . ?
N2 Cd1 C1 85.74(18) 3_444 . ?
O4 Cd1 C1 118.2(2) 7 . ?
O1 Cd1 C1 26.8(2) . . ?
O4 Cd1 C1 166.7(2) . . ?
C14 N1 C18 116.7(6) . . ?
C14 N1 Cd1 123.9(4) . . ?
C18 N1 Cd1 119.4(4) . . ?
C34 N2 C33 115.7(5) . . ?
C34 N2 Cd1 120.3(4) . 3_556 ?
C33 N2 Cd1 123.2(4) . 3_556 ?
C1 O1 Cd1 87.9(4) . . ?
C1 O2 Cd1 94.9(4) . . ?
C8 O3 Cd1 101.7(3) . . ?
C8 O4 Cd1 166.2(4) . 7 ?
C8 O4 Cd1 85.6(3) . . ?
Cd1 O4 Cd1 104.90(15) 7 . ?
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
C1 O1 1.236(9) . ?
C1 O2 1.247(9) . ?
C1 C2 1.475(8) . ?
C1 Cd1 2.739(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 Cl2' 1.900(11) . ?
C5 Cl2 1.936(14) . ?
C6 C7 1.3900 . ?
C8 O3 1.242(7) . ?
C8 O4 1.245(6) . ?
C8 C9 1.481(7) . ?
C9 C13 1.381(8) . ?
C9 C10 1.386(9) . ?
C10 C11 1.395(9) . ?
C11 C12 1.357(12) . ?
C12 C36 1.352(13) . ?
C12 Cl1 1.745(8) . ?
C13 C36 1.376(10) . ?
C14 N1 1.310(9) . ?
C14 C15 1.389(10) . ?
C15 C16 1.397(10) . ?
C16 C17 1.334(10) . ?
C16 C19 1.480(9) . ?
C17 C18 1.357(8) . ?
C18 N1 1.345(8) . ?
C19 C20 1.326(10) . ?
C20 C21 1.491(9) . ?
C21 C22 1.370(11) . ?
C21 C26 1.397(11) . ?
C22 C23 1.444(10) . ?
C22 C28 1.480(13) . ?
C23 C24 1.396(12) . ?
C24 C25 1.402(11) . ?
C24 C30 1.483(10) . ?
C25 C26 1.345(10) . ?
C25 C27 1.534(11) . ?
C29 C30 1.238(10) . ?
C29 C31 1.515(9) . ?
C31 C35 1.349(9) . ?
C31 C32 1.357(9) . ?
C32 C33 1.371(10) . ?
C33 N2 1.322(8) . ?
C34 N2 1.305(7) . ?
C34 C35 1.370(8) . ?
Cd1 O3 2.297(4) . ?
Cd1 N1 2.308(5) . ?
Cd1 O2 2.335(5) . ?
Cd1 N2 2.340(4) 3_444 ?
Cd1 O4 2.361(4) 7 ?
Cd1 O1 2.491(5) . ?
Cd1 O4 2.632(4) . ?
