Three-Dimensional Metal-Organic Frameworks Based on Functionalized Tetracarboxylate Linkers: Synthesis, Strucures, and Gas Sorption Studies
Shuting Wu; Liqing Ma; La-Sheng Long; Lan-Sun Zheng; Wenbin Lin; Inorganic Chemistry 48 (2009) 2436–2442; doi:10.1021/ic801631w

data_4301652
_publ_section_title
;
Three-Dimensional Metal-Organic Frameworks Based on Functionalized
Tetracarboxylate Linkers: Synthesis, Strucures, and Gas Sorption Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2436
_journal_page_last               2442
_journal_paper_doi               10.1021/ic801631w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C400 H144 Cu16 N0 O128'
_chemical_formula_weight         8013.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.408(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   41.5112(18)
_cell_length_b                   41.4556(18)
_cell_length_c                   31.1677(15)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      0.774
_cell_measurement_theta_min      0.772
_cell_volume                     50588(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72444
_diffrn_reflns_theta_full        50.46
_diffrn_reflns_theta_max         50.46
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         25951
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.665
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2871
_refine_ls_wR_factor_ref         0.3122
_reflns_number_gt                12526
_reflns_number_total             25951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801631w_si_001_2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301652