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_4349926
_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            'C64 H92 Cd5 N12 O44'
_chemical_formula_weight         2295.49
_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
;
2018-04-01 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.207(5)
_cell_angle_beta                 85.685(5)
_cell_angle_gamma                77.232(5)
_cell_formula_units_Z            1
_cell_length_a                   10.069(5)
_cell_length_b                   11.558(5)
_cell_length_c                   22.692(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.53
_cell_volume                     2566.8(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.400
_diffrn_reflns_theta_max         24.400
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    1.105
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.186
_refine_diff_density_min         -3.991
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+80.7972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5936
_reflns_number_total             8440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01039k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               4349926
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              91490
_shelx_hkl_checksum              41069
_shelx_fab_checksum              81705