A stable metal cluster-metalloporphyrin MOF with high capacity for cationic dye removal
Wang, Zheng; Zhang, Jian-Hua; Jiang, Ji-Jun; Wang, Hai-Ping; Wei, Zhang-Wen; Zhu, Xunjin; Pan, Mei; Su, Cheng-Yong; Journal of Materials Chemistry A 6 (2018) 17698–; doi:10.1039/C8TA06249H

data_7237163
_publ_section_title
;
 A stable metal cluster-metalloporphyrin MOF with high capacity for
 cationic dye removal
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17698
_journal_paper_doi               10.1039/C8TA06249H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C96 H48 Cl2 Cu4.5 N40 O0.5'
_chemical_formula_weight         2126.57
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.771(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9552(10)
_cell_length_b                   19.4089(10)
_cell_length_c                   18.5986(9)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.1062
_cell_measurement_theta_min      2.2764
_cell_volume                     6031.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7180
_diffrn_reflns_theta_full        52.99
_diffrn_reflns_theta_max         52.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             2145
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     1924
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                3520
_reflns_number_total             7180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ta06249h2.cif
_cod_data_source_block           wwzz
_cod_original_sg_symbol_H-M      P2/m
_cod_original_formula_sum        'C96 H48 Cl2 Cu4.50 N40 O0.50'
_cod_database_code               7237163