Rational Construction of 3D Pillared Metal-Organic Frameworks: Synthesis, Structures, and Hydrogen Adsorption Properties
Ze Chang; Da-Shuai Zhang; Qiang Chen; Rui-Fang Li; Tong-Liang Hu; Xian-He Bu; Inorganic Chemistry 50 (2011) 7555–7562; doi:10.1021/ic2004485

data_4325866
_publ_section_title
;
 Rational Construction of 3D Pillared Metal-Organic Frameworks: Synthesis,
 Structures, and Hydrogen Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7555
_journal_page_last               7562
_journal_paper_doi               10.1021/ic2004485
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'2(C26 H15.16 N2 O8.58 Zn2), 3(C3 H7 N O), 2(O0.50)'
_chemical_formula_sum            'C61 H51.32 N7 O21.16 Zn4'
_chemical_formula_weight         1482.53
_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                 118.458(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.677(10)
_cell_length_b                   13.996(5)
_cell_length_c                   19.119(8)
_cell_measurement_reflns_used    8969
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     6041(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_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      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25154
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             3025
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+56.5437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                6011
_reflns_number_total             7159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004485_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4325866