#------------------------------------------------------------------------------
#$Date: 2022-02-03 00:52:02 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129649.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_7129649
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                 110.979(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4179(9)
_cell_length_b                   20.6460(5)
_cell_length_c                   15.1267(6)
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.51
_cell_volume                     6537.1(4)
_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 0.902
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21425
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    0.873
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0287
_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)+(0.0336P)²+2.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6408
_reflns_number_total             7673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07139d7.cif
_cod_data_source_block           CP3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129649
_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   0.845
_shelx_estimated_absorpt_t_max   0.918
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 0.15043(10) 0.34654(10) 1.05706(15) 0.0435(5) Uani 1 1 d . . . . .
C2 C 0.19812(9) 0.31946(10) 1.14743(13) 0.0391(4) Uani 1 1 d . . . . .
C3 C 0.18689(10) 0.32476(12) 1.23095(15) 0.0526(6) Uani 1 1 d . . . . .
H3 H 0.151805 0.348115 1.232497 0.063 Uiso 1 1 calc R U . . .
C4 C 0.22766(11) 0.29543(13) 1.31266(15) 0.0560(6) Uani 1 1 d . . . . .
H4 H 0.220628 0.299703 1.369351 0.067 Uiso 1 1 calc R U . . .
C5 C 0.27832(10) 0.26017(11) 1.30900(15) 0.0478(5) Uani 1 1 d . . . . .
C6 C 0.29116(11) 0.25530(13) 1.22744(16) 0.0599(6) Uani 1 1 d . . . . .
H6 H 0.326495 0.232160 1.226391 0.072 Uiso 1 1 calc R U . . .
C7 C 0.25064(11) 0.28542(12) 1.14649(15) 0.0555(6) Uani 1 1 d . . . . .
H7 H 0.259028 0.282607 1.090689 0.067 Uiso 1 1 calc R U . . .
C8 C -0.09069(9) 0.38848(9) 0.80268(14) 0.0369(4) Uani 1 1 d . . . . .
C9 C -0.15360(9) 0.42246(9) 0.78123(14) 0.0376(4) Uani 1 1 d . . . . .
C10 C -0.16178(10) 0.46593(11) 0.84596(16) 0.0479(5) Uani 1 1 d . . . . .
H10 H -0.129225 0.471454 0.904386 0.057 Uiso 1 1 calc R U . . .
C11 C -0.21739(12) 0.50099(12) 0.8249(2) 0.0652(7) Uani 1 1 d . . . . .
H11 H -0.222292 0.530527 0.868234 0.078 Uiso 1 1 calc R U . . .
C12 C -0.26556(12) 0.49169(13) 0.7389(2) 0.0691(8) Uani 1 1 d . . . . .
C13 C -0.25975(12) 0.44797(15) 0.6746(2) 0.0690(7) Uani 1 1 d . . . . .
H13 H -0.293343 0.441507 0.617520 0.083 Uiso 1 1 calc R U . . .
C14 C -0.20340(11) 0.41334(12) 0.69510(15) 0.0515(5) Uani 1 1 d . . . . .
H14 H -0.198881 0.383989 0.651283 0.062 Uiso 1 1 calc R U . . .
C15 C 0.00982(10) 0.52272(10) 0.87951(17) 0.0476(5) Uani 1 1 d . . . . .
H15 H -0.028484 0.503613 0.876233 0.057 Uiso 1 1 calc R U . . .
C16 C 0.01199(10) 0.58872(9) 0.87543(16) 0.0439(5) Uani 1 1 d . . . . .
H16 H -0.024265 0.613019 0.868957 0.053 Uiso 1 1 calc R U . . .
C17 C 0.06813(10) 0.61958(9) 0.88092(13) 0.0343(4) Uani 1 1 d . . . . .
C18 C 0.11983(10) 0.57922(9) 0.89091(15) 0.0441(5) Uani 1 1 d . . . . .
H18 H 0.158888 0.597068 0.895337 0.053 Uiso 1 1 calc R U . . .
C19 C 0.11357(10) 0.51305(10) 0.89429(15) 0.0441(5) Uani 1 1 d . . . . .
H19 H 0.149099 0.487407 0.901383 0.053 Uiso 1 1 calc R U . . .
C20 C 0.07375(10) 0.69021(9) 0.87802(14) 0.0395(4) Uani 1 1 d . . . . .
H20 H 0.111296 0.706561 0.873815 0.047 Uiso 1 1 calc R U . . .
C21 C 0.03046(11) 0.73291(9) 0.88081(14) 0.0424(5) Uani 1 1 d . . . . .
H21 H -0.007949 0.716430 0.881633 0.051 Uiso 1 1 calc R U . . .
C22 C 0.03698(10) 0.80357(9) 0.88275(14) 0.0405(5) Uani 1 1 d . . . . .
C23 C -0.01632(11) 0.84443(10) 0.86591(15) 0.0439(5) Uani 1 1 d . . . . .
C24 C -0.00641(11) 0.91073(10) 0.86925(16) 0.0478(5) Uani 1 1 d . . . . .
H24 H -0.041620 0.937777 0.857183 0.057 Uiso 1 1 calc R U . . .
C25 C 0.05332(11) 0.93908(10) 0.88968(15) 0.0465(5) Uani 1 1 d . . . . .
C26 C 0.10688(11) 0.89861(10) 0.90789(17) 0.0498(5) Uani 1 1 d . . . . .
C27 C 0.09695(11) 0.83223(10) 0.90365(16) 0.0477(5) Uani 1 1 d . . . . .
H27 H 0.132174 0.805259 0.915368 0.057 Uiso 1 1 calc R U . . .
C28 C 0.17385(13) 0.92410(12) 0.9334(2) 0.0821(9) Uani 1 1 d . . . . .
H28A H 0.202117 0.889034 0.934048 0.123 Uiso 1 1 calc R U . . .
H28B H 0.187226 0.943734 0.995009 0.123 Uiso 1 1 calc R U . . .
H28C H 0.174919 0.955774 0.887581 0.123 Uiso 1 1 calc R U . . .
C29 C -0.08251(12) 0.81832(11) 0.84434(19) 0.0589(6) Uani 1 1 d . . . . .
H29A H -0.111824 0.853650 0.836345 0.088 Uiso 1 1 calc R U . . .
H29B H -0.083205 0.791390 0.895700 0.088 Uiso 1 1 calc R U . . .
H29C H -0.094849 0.793214 0.787176 0.088 Uiso 1 1 calc R U . . .
C30 C 0.06068(12) 1.00992(10) 0.89056(17) 0.0551(6) Uani 1 1 d . . . . .
H30 H 0.099385 1.025359 0.889472 0.066 Uiso 1 1 calc R U . . .
C31 C 0.01869(12) 1.05399(10) 0.89271(17) 0.0533(6) Uani 1 1 d . . . . .
H31 H -0.019244 1.038796 0.896977 0.064 Uiso 1 1 calc R U . . .
C32 C 0.02550(12) 1.12436(9) 0.88910(16) 0.0448(5) Uani 1 1 d . . . . .
C33 C -0.02247(11) 1.16515(10) 0.89311(17) 0.0529(6) Uani 1 1 d . . . . .
H33 H -0.059617 1.147861 0.897510 0.063 Uiso 1 1 calc R U . . .
C34 C -0.01528(10) 1.23137(10) 0.89059(16) 0.0481(5) Uani 1 1 d . . . . .
H34 H -0.048613 1.257529 0.892319 0.058 Uiso 1 1 calc R U . . .
C35 C 0.08310(13) 1.22077(10) 0.8834(2) 0.0628(7) Uani 1 1 d . . . . .
H35 H 0.120207 1.239519 0.881022 0.075 Uiso 1 1 calc R U . . .
C36 C 0.07956(13) 1.15462(11) 0.8843(2) 0.0664(7) Uani 1 1 d . . . . .
H36 H 0.113521 1.129823 0.881704 0.080 Uiso 1 1 calc R U . . .
Cd1 Cd 0.05015(2) 0.37150(2) 0.89307(2) 0.03344(5) Uani 1 1 d . . . . .
Cl1 Cl 0.32655(3) 0.21894(4) 1.40959(4) 0.0742(2) Uani 1 1 d . . . . .
Cl2 Cl -0.33551(4) 0.53708(5) 0.71135(9) 0.1246(4) Uani 1 1 d . . . . .
N1 N 0.03643(8) 1.25981(8) 0.88585(11) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.05919(8) 0.48387(8) 0.88790(11) 0.0386(4) Uani 1 1 d . . . . .
O1 O -0.07940(9) 0.36102(8) 0.73677(12) 0.0591(4) Uani 1 1 d . . . . .
O2 O -0.05177(7) 0.39066(7) 0.88608(10) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.09647(7) 0.36159(8) 1.05713(11) 0.0571(4) Uani 1 1 d . . . . .
O4 O 0.16506(8) 0.35021(9) 0.98540(11) 0.0602(4) 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'
Cl Cl 0.1484 0.1585 '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'
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
O4 C1 O3 122.95(19) . . ?
O4 C1 C2 119.4(2) . . ?
O3 C1 C2 117.6(2) . . ?
O4 C1 Cd1 65.49(11) . . ?
O3 C1 Cd1 58.15(11) . . ?
C2 C1 Cd1 167.70(15) . . ?
C7 C2 C3 119.20(18) . . ?
C7 C2 C1 120.75(19) . . ?
C3 C2 C1 119.89(19) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 121.48(19) . . ?
C4 C5 Cl1 119.35(18) . . ?
C6 C5 Cl1 119.15(17) . . ?
C5 C6 C7 118.8(2) . . ?
C2 C7 C6 120.9(2) . . ?
O1 C8 O2 123.6(2) . . ?
O1 C8 C9 118.83(18) . . ?
O2 C8 C9 117.54(18) . . ?
C10 C9 C14 118.9(2) . . ?
C10 C9 C8 120.03(18) . . ?
C14 C9 C8 121.00(19) . . ?
C11 C10 C9 121.0(2) . . ?
C12 C11 C10 119.0(3) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 Cl2 119.4(2) . . ?
C11 C12 Cl2 119.0(2) . . ?
C12 C13 C14 119.5(2) . . ?
C13 C14 C9 120.0(2) . . ?
N2 C15 C16 124.2(2) . . ?
C15 C16 C17 120.14(19) . . ?
C16 C17 C18 115.75(17) . . ?
C16 C17 C20 122.77(18) . . ?
C18 C17 C20 121.48(18) . . ?
C19 C18 C17 120.44(19) . . ?
N2 C19 C18 123.31(19) . . ?
C21 C20 C17 126.2(2) . . ?
C20 C21 C22 126.5(2) . . ?
C27 C22 C23 118.16(18) . . ?
C27 C22 C21 120.47(19) . . ?
C23 C22 C21 121.36(19) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 C29 119.7(2) . . ?
C22 C23 C29 122.17(18) . . ?
C23 C24 C25 123.6(2) . . ?
C24 C25 C26 118.67(19) . . ?
C24 C25 C30 121.1(2) . . ?
C26 C25 C30 120.2(2) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C28 119.1(2) . . ?
C25 C26 C28 123.08(19) . . ?
C26 C27 C22 123.7(2) . . ?
C31 C30 C25 127.4(2) . . ?
C30 C31 C32 126.8(2) . . ?
C33 C32 C36 115.78(19) . . ?
C33 C32 C31 120.6(2) . . ?
C36 C32 C31 123.6(2) . . ?
C34 C33 C32 120.1(2) . . ?
N1 C34 C33 123.7(2) . . ?
N1 C35 C36 123.7(2) . . ?
C35 C36 C32 120.3(2) . . ?
O2 Cd1 O1 124.40(6) . 2_556 ?
O2 Cd1 N1 93.23(6) . 1_545 ?
O1 Cd1 N1 86.55(6) 2_556 1_545 ?
O2 Cd1 O3 96.97(5) . . ?
O1 Cd1 O3 138.48(6) 2_556 . ?
N1 Cd1 O3 87.94(6) 1_545 . ?
O2 Cd1 N2 85.62(5) . . ?
O1 Cd1 N2 90.59(6) 2_556 . ?
N1 Cd1 N2 175.59(6) 1_545 . ?
O3 Cd1 N2 96.43(6) . . ?
O2 Cd1 O4 150.84(5) . . ?
O1 Cd1 O4 84.73(6) 2_556 . ?
N1 Cd1 O4 86.80(6) 1_545 . ?
O3 Cd1 O4 53.87(5) . . ?
N2 Cd1 O4 96.29(6) . . ?
O2 Cd1 C1 123.95(6) . . ?
O1 Cd1 C1 111.40(7) 2_556 . ?
N1 Cd1 C1 84.70(6) 1_545 . ?
O3 Cd1 C1 27.08(6) . . ?
N2 Cd1 C1 99.48(6) . . ?
O4 Cd1 C1 26.98(6) . . ?
C34 N1 C35 116.41(18) . . ?
C34 N1 Cd1 122.76(14) . 1_565 ?
C35 N1 Cd1 120.66(14) . 1_565 ?
C19 N2 C15 116.18(17) . . ?
C19 N2 Cd1 122.38(13) . . ?
C15 N2 Cd1 121.44(13) . . ?
C8 O1 Cd1 147.43(14) . 2_556 ?
C8 O2 Cd1 111.42(13) . . ?
C1 O3 Cd1 94.77(13) . . ?
C1 O4 Cd1 87.53(13) . . ?
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 O4 1.242(3) . ?
C1 O3 1.249(3) . ?
C1 C2 1.509(3) . ?
C1 Cd1 2.735(2) . ?
C2 C7 1.376(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.367(3) . ?
C5 C6 1.367(3) . ?
C5 Cl1 1.741(2) . ?
C6 C7 1.384(3) . ?
C8 O1 1.249(2) . ?
C8 O2 1.252(2) . ?
C8 C9 1.503(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.392(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.375(4) . ?
C12 C13 1.367(4) . ?
C12 Cl2 1.744(3) . ?
C13 C14 1.387(3) . ?
C15 N2 1.336(3) . ?
C15 C16 1.366(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.391(3) . ?
C17 C20 1.466(2) . ?
C18 C19 1.376(3) . ?
C19 N2 1.332(3) . ?
C20 C21 1.323(3) . ?
C21 C22 1.465(3) . ?
C22 C27 1.398(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.385(3) . ?
C23 C29 1.501(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.407(3) . ?
C25 C30 1.471(3) . ?
C26 C27 1.386(3) . ?
C26 C28 1.505(3) . ?
C30 C31 1.318(3) . ?
C31 C32 1.464(3) . ?
C32 C33 1.384(3) . ?
C32 C36 1.388(3) . ?
C33 C34 1.379(3) . ?
C34 N1 1.324(3) . ?
C35 N1 1.331(3) . ?
C35 C36 1.368(3) . ?
Cd1 O2 2.2837(14) . ?
Cd1 O1 2.2927(16) 2_556 ?
Cd1 N1 2.3238(16) 1_545 ?
Cd1 O3 2.3311(15) . ?
Cd1 N2 2.3327(16) . ?
Cd1 O4 2.4906(16) . ?
