Robust Metal‒Organic Framework with An Octatopic Ligand for Gas Adsorption and Separation: Combined Characterization by Experiments and Molecular Simulation
Zhuang, Wenjuan; Yuan, Daqiang; Liu, Dahuan; Zhong, Chongli; Li, Jian-Rong; Zhou, Hong-Cai; Chemistry of Materials 24 (2012) 18–; doi:10.1021/cm2008889

data_4001613
_publ_section_title
;
 Robust Metal--Organic Framework with An Octatopic Ligand for Gas
 Adsorption and Separation: Combined Characterization by Experiments and
 Molecular Simulation
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              18
_journal_paper_doi               10.1021/cm2008889
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C37 H28 Cu4 O24'
_chemical_formula_weight         1110.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   12.2473(5)
_cell_length_b                   25.914
_cell_length_c                   25.9141(9)
_cell_measurement_temperature    173(2)
_cell_volume                     8224.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.1352
_diffrn_reflns_av_sigmaI/netI    0.2020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35483
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.8826
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3456
_reflns_number_total             8349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2008889_si_002.cif
_cod_data_source_block           e:\xray\wendy\091119~1\work1\1
_cod_original_cell_volume        8224.6(4)
_cod_database_code               4001613