Cationic coordination polymers with thirteen-fold interpenetrating dia networks: selective coloration and ion-controlled photochromism
Li, Xin; Li, Yanger; Yang, Xiaoman; Yan, Chaoyue; Zhang, Kai; Liang, Xiaoxiao; Zhang, Jinli; Gai, Yanli; Xiong, Kecai; Chemical Communications  (2021) –; doi:10.1039/D1CC05255A

data_7129215
_publ_section_title
;
 Cationic coordination polymers with thirteen-fold interpenetrating dia
 networks: selective coloration and ion-controlled photochromism
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05255A
_journal_year                    2021
_chemical_formula_sum            'C48 H38 Cd2 I4 N4 O11'
_chemical_formula_weight         1579.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-10-25 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9067(3)
_cell_length_b                   33.3651(10)
_cell_length_c                   14.2180(5)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.33
_cell_volume                     5139.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            79202
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.746
_refine_diff_density_min         -3.460
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+47.6058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9261
_reflns_number_total             10508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05255a2.cif
_cod_data_source_block           Cd-CMOF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129215
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.827
_shelxl_version_number           2014-3
_shelx_res_checksum              53185