Modulating the structure and photochromic performance of hybrid metal chloride with nonphotochromic 1,10-phenanthroline and its derivative
Xu, Fei; Li, Gang-Mei; Wang, Ani; Han, Song-De; Pan, Jie; Wang, Guo-Ming; Dalton Transactions  (2021) –; doi:10.1039/D1DT02899E

data_7708797
_publ_section_title
;
 Modulating the structure and photochromic performance of hybrid metal
 chloride with nonphotochromic 1,10-phenanthroline and its derivative
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02899E
_journal_year                    2021
_chemical_formula_moiety         'C24 H14 Cd2 Cl6 N4'
_chemical_formula_sum            'C24 H14 Cd2 Cl6 N4'
_chemical_formula_weight         795.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.467(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7812(4)
_cell_length_b                   38.9332(14)
_cell_length_c                   7.1869(3)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0670
_cell_measurement_theta_min      3.0150
_cell_volume                     2610.67(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10766
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;     

CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       stick
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.60(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+45.4778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8659
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02899e2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708797
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              96887