Stepwise and hysteretic sorption of N(2), O(2), CO(2), and H(2) gases in a porous metal-organic framework [Zn(2)(BPnDC)(2)(bpy)].
Park, Hye Jeong; Suh, Myunghyun Paik; Chemical communications (Cambridge, England) 46 (2010) 610–612; doi:10.1039/b913067e

data_7105168
_publ_section_title
;
 Stepwise and hysteretic sorption of N(2), O(2), CO(2), and H(2) gases
 in a porous metal-organic framework [Zn(2)(BPnDC)(2)(bpy)].
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              610
_journal_page_last               612
_journal_paper_doi               10.1039/b913067e
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H24 N2 O10 Zn2'
_chemical_formula_sum            'C40 H24 N2 O10 Zn2'
_chemical_formula_weight         823.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2009-10-09T14:05:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.536(4)
_cell_length_b                   18.048(4)
_cell_length_c                   26.298(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.82655
_cell_volume                     9894(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'bending magnet 6C1 MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82655
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11988
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+28.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                5783
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913067e.txt
_cod_data_source_block           1m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105168