Metastable Interwoven Mesoporous Metal-Organic Frameworks
Yabing He; Zhiyong Guo; Shengchang Xiang; Zhangjing Zhang; Wei Zhou; Frank R. Fronczek; Sean Parkin; Stephen T. Hyde; Michael O'Keeffe; Banglin Chen; Inorganic Chemistry 52 (2013) 11580–11584; doi:10.1021/ic401870e

data_4336328
_publ_section_title
;
 Metastable Interwoven Mesoporous Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11580
_journal_page_last               11584
_journal_paper_doi               10.1021/ic401870e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C40.5 H25.5 Cu1.5 O7.5'
_chemical_formula_weight         727.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :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                   32.990(2)
_cell_length_b                   32.990(2)
_cell_length_c                   32.990(2)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.31
_cell_volume                     35904(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            188131
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_density_diffrn    0.538
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1302P)^2^+13.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                2936
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401870e_si_002.cif
_cod_data_source_block           cc
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C40.50 H25.50 Cu1.50 O7.50'
_cod_database_code               4336328