A Robust Highly Interpenetrated Metal-Organic Framework Constructed from Pentanuclear Clusters for Selective Sorption of Gas Molecules
Zhangjing Zhang; Shengchang Xiang; Yu-Sheng Chen; Shengqian Ma; Yongwoo Lee; Thomas Phely-Bobin; Banglin Chen; Inorganic Chemistry 49 (2010) 8444–8448; doi:10.1021/ic1010083

data_4316516
_publ_section_title
;
 A Robust Highly Interpenetrated Metal-Organic Framework Constructed from
 Pentanuclear Clusters for Selective Sorption of Gas Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8444
_journal_page_last               8448
_journal_paper_doi               10.1021/ic1010083
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Zn5(C6N3H4)6 (C6H2O4S)2 (H2O)'
_chemical_formula_sum            'C48 H30 N18 O9 S2 Zn5'
_chemical_formula_weight         1393.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   28.462(3)
_cell_length_b                   28.462(3)
_cell_length_c                   36.084(8)
_cell_measurement_temperature    296(2)
_cell_volume                     29231(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            243525
_diffrn_reflns_theta_full        14.41
_diffrn_reflns_theta_max         14.41
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             11168
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13294
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                8483
_reflns_number_total             13294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010083_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4316516