Tunable photosalient behaviours within coordination polymers via functional molecular prearrangements
Wu, Jia-Wei; Long, Bing-Fan; Wang, Meng-Fan; Young, David James; Hu, Fei-Long; Mi, Yan; Lang, Jian-Ping; Chemical Communications  (2022) –; doi:10.1039/D1CC07139D

data_7129650
_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 H24 Cd Cl2 N2 O4'
_chemical_formula_weight         731.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 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                 97.366(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3731(16)
_cell_length_b                   11.8564(12)
_cell_length_c                   32.707(4)
_cell_measurement_reflns_used    6250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.21
_cell_volume                     6681.5(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    0.854
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0614
_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/[\s^2^(Fo^2^)+(0.0712P)^2^+18.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4259
_reflns_number_total             6111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc07139d7.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               7129650
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              67067