An anionic zeolite-like metal-organic framework (AZMOF) with a Moravia network for organic dye absorption through cation-exchange.
Shen, Yu; Fan, Cong-Cong; Wei, Yu-Zhen; Du, Jie; Zhu, Hai-Bin; Zhao, Yue; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10909–10915; doi:10.1039/c6dt01697a

data_7702087
_publ_section_title
;
 An anionic zeolite-like metal-organic framework (AZMOF) with a Moravia
 network for organic dye absorption through cation-exchange.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10909
_journal_page_last               10915
_journal_paper_doi               10.1039/c6dt01697a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C960 H192 O552 S192 Sr104'
_chemical_formula_weight         35823.12
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   41.0051(9)
_cell_length_b                   41.0051(9)
_cell_length_c                   41.0051(9)
_cell_measurement_reflns_used    48727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.25
_cell_volume                     68947(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'diamond 3.0'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0908
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            48727
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    2.181
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_description       block
_exptl_crystal_F_000             17392
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.852
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0859
_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^)+(0.0931P)^2^+541.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2212
_reflns_number_total             2671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01697a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        68947(5)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702087
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.645
_shelx_res_checksum              1465