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_7129647
_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            'C38 H32.5 Cd Cl2 N2.5 O5'
_chemical_formula_weight         787.48
_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   mixed
_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                71.172(7)
_cell_angle_beta                 76.036(8)
_cell_angle_gamma                78.145(8)
_cell_formula_units_Z            2
_cell_length_a                   9.228(6)
_cell_length_b                   12.711(9)
_cell_length_c                   16.916(11)
_cell_measurement_reflns_used    5892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.30
_cell_volume                     1805(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9595
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.798
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.8172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5438
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc07139d7.cif
_cod_data_source_block           CP2
_cod_original_formula_sum        'C38 H32.50 Cd Cl2 N2.50 O5'
_cod_database_code               7129647
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              16081