Preparation and Characterization of a Newly Constructed Multifunctional Co(II)-organic Framework: Proton Conduction and Adsorption of Congo Red in Aqueous Medium
Zhao, Yanzhu; Zhu, Peizhi; Pan, Lingwei; Xie, Yiqing; Ng, Seik Weng; Zhang, Kou-Lin; CrystEngComm  (2022) –; doi:10.1039/D2CE00330A

data_7244698
_publ_section_title
;
 Preparation and Characterization of a Newly Constructed Multifunctional
 Co(II)-organic Framework: Proton Conduction and Adsorption of Congo Red
 in Aqueous Medium
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00330A
_journal_year                    2022
_chemical_formula_moiety         'C45 H46 Co2 N8 O13 S, 3(H2O)'
_chemical_formula_sum            'C45 H46 Co2 N8 O13 S'
_chemical_formula_weight         1056.82
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-03 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7063(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1750(3)
_cell_length_b                   15.5498(5)
_cell_length_c                   12.6033(3)
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0894
_cell_measurement_theta_min      2.4442
_cell_volume                     2296.95(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23571
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9037
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.7334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                5769
_reflns_number_total             9037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00330a2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7244698
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9843
_shelx_hkl_checksum              94773