New structurally diverse photoactive cadmium coordination polymers
Wang, Ning; Long, Bing-Fan; Yin, Xian-Hong; Huang, Zhong-jing; Mi, Yan; Hu, Fei-Long; Young, David James; Dalton Transactions  (2021) –; doi:10.1039/D1DT03405G

data_7709008
_publ_section_title
;
 New structurally diverse photoactive cadmium coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03405G
_journal_year                    2021
_chemical_formula_sum            'C48 H45 Cd N3 O7'
_chemical_formula_weight         888.28
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                74.064(4)
_cell_angle_beta                 72.215(4)
_cell_angle_gamma                67.601(4)
_cell_formula_units_Z            2
_cell_length_a                   13.043(4)
_cell_length_b                   13.384(4)
_cell_length_c                   14.199(4)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.5
_cell_volume                     2146.6(11)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11735
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.531
_exptl_absorpt_coefficient_mu    0.563
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5242
_reflns_number_total             7459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03405g4.cif
_cod_data_source_block           CP3
_cod_database_code               7709008
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              80454
_shelx_hkl_checksum              69653