Novel (3,4,6)-Connected Metal-Organic Framework with High Stability and Gas-Uptake Capability
Chao Hou; Qing Liu; Jian Fan; Yue Zhao; Peng Wang; Wei-Yin Sun; Inorganic Chemistry 51 (2012) 8402–8408; doi:10.1021/ic300950h

data_4329903
_publ_section_title
;
 Novel (3,4,6)-Connected Metal-Organic Framework with High Stability and
 Gas-Uptake Capability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8402
_journal_page_last               8408
_journal_paper_doi               10.1021/ic300950h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C75 H129 Cu3 N11 O37'
_chemical_formula_weight         1967.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   19.156(5)
_cell_length_b                   19.156(5)
_cell_length_c                   61.292(5)
_cell_measurement_temperature    173(2)
_cell_volume                     22491(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            39709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9326
_exptl_crystal_density_diffrn    0.614
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+18.6823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4607
_reflns_number_total             5272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300950h_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4329903