Effective adsorption of Congo red by a MOF-based magnetic material.
Han, Li-Juan; Ge, Fa-Yuan; Sun, Guo-Hao; Gao, Xiang-Jing; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4650–4656; doi:10.1039/c9dt00813f

data_7049307
_publ_section_title
;
 Effective adsorption of Congo red by a MOF-based magnetic material.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4650
_journal_page_last               4656
_journal_paper_doi               10.1039/c9dt00813f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C35 H21 N3 O9 S4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C38 H28 N4 O10 S4 Zn2'
_chemical_formula_weight         959.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2286(7)
_cell_length_b                   21.4872(16)
_cell_length_c                   19.3162(14)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.33
_cell_volume                     3787.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.427
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.7635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5693
_reflns_number_total             6650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00813f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7049307.cif.'
_cod_database_code               7049307
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              4868