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_4301654
_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            'C106 H96 N2 Na2 O30 Zn3'
_chemical_formula_weight         2119.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.075(11)
_cell_length_b                   20.519(13)
_cell_length_c                   20.205(13)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      0.893
_cell_measurement_theta_min      0.815
_cell_volume                     7079(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_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  0.1085
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.3064
_reflns_number_gt                2316
_reflns_number_total             3641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801631w_si_001_4.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301654