A stable anionic metal‒organic framework with open coordinated sites: selective separation toward cationic dyes and sensing properties
Gao, Wei; Liu, Feng; Pan, Chang-Wei; Zhang, Xiu-Mei; Liu, Jie-Ping; Gao, Qing-Yu; CrystEngComm 21 (2019) 1159–; doi:10.1039/C8CE02060D

data_7232078
_publ_section_title
;
 A stable anionic metal--organic framework with open coordinated sites:
 selective separation toward cationic dyes and sensing properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1159
_journal_paper_doi               10.1039/C8CE02060D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C48 H38 Cd3 N6 O17'
_chemical_formula_weight         1308.07
_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-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.047(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.960(4)
_cell_length_b                   12.903(2)
_cell_length_c                   24.414(4)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      3.35
_cell_volume                     4515.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.971
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24028
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.010
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_diffrn_reflns_theta_min         3.109
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.100
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_refine_ls_number_reflns         7740
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_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+6.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5211
_reflns_number_total             7740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02060d2.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 7232078.cif.'
_cod_original_cell_volume        4515.6(15)
_cod_database_code               7232078
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              72594