A microporous metal-organic framework with FeS2 topology based on [Zn6(mu6-O)] cluster for reversible sensing of small molecules
Jiehu Cui; Zhenzhong Lu; Yizhi Li; Zijian Guo; Hegen Zheng; Chem.Commun. 48 (2012) 7967–; doi:10.1039/c2cc34047j

data_7108123
_publ_section_title
;
 A microporous metal-organic framework with FeS2 topology based on
 [Zn6(mu6-O)] cluster for reversible sensing of small molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              7967
_journal_paper_doi               10.1039/c2cc34047j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C88 H58 N8 O53 Zn12'
_chemical_formula_sum            'C88 H58 N8 O53 Zn12'
_chemical_formula_weight         2859.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5597(12)
_cell_length_b                   22.5597(12)
_cell_length_c                   22.5597(12)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.990
_cell_measurement_theta_min      1.81
_cell_volume                     11481.5(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29771
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5704.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+33.5399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1620
_reflns_number_total             1876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34047j.txt
_cod_data_source_block           110707a
_cod_original_sg_symbol_Hall     '-I 2b 2c 3 '
_cod_original_sg_symbol_H-M      'I a -3 '
_cod_database_code               7108123