Selective anionic dye adsorption, topology and luminescence study of structurally diverse cadmium(ii) coordination polymers
Gaur, Ruchi; Inorganic Chemistry Frontiers 6 (2019) 278–; doi:10.1039/C8QI01039K

data_4349927
_publ_section_title
;
 Selective anionic dye adsorption, topology and luminescence study of
 structurally diverse cadmium(ii) coordination polymers
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              278
_journal_paper_doi               10.1039/C8QI01039K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C78 H100 Cd5 N16 O38'
_chemical_formula_weight         2431.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-01 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.827(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.474(3)
_cell_length_b                   23.533(3)
_cell_length_c                   18.769(2)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.41
_cell_volume                     9122.7(19)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54749
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         4.098
_exptl_absorpt_coefficient_mu    1.246
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       niddle
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         16120
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+36.9827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                14404
_reflns_number_total             16038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01039k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        9123(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4349927
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              68415
_shelx_hkl_checksum              32853