Selective gas adsorption within a five-connected porous metal‒organic framework
Xue, Ming; Zhang, Zhangjing; Xiang, Shengchang; Jin, Zhao; Liang, Chengdu; Zhu, Guang-Shan; Qiu, Shi-Lun; Chen, Banglin; Journal of Materials Chemistry 20 (2010) 3984–; doi:10.1039/b927486c

data_7213543
_publ_section_title
;
 Selective gas adsorption within a five-connected porous metal--organic
 framework
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3984
_journal_paper_doi               10.1039/b927486c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C20 H6 Cl5 N0 O15 Zn3'
_chemical_formula_weight         859.61
_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                 114.539(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.792(3)
_cell_length_b                   12.3416(7)
_cell_length_c                   20.7246(10)
_cell_measurement_temperature    243(2)
_cell_volume                     10421.9(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_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      243(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1629
_diffrn_reflns_av_sigmaI/netI    0.1532
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33382
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                3827
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927486csup1.cif
_cod_data_source_block           103a
_cod_original_cell_volume        10421.8(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213543