Kinetic hysteresis in gas adsorption behavior for a rigid MOF arising from zig-zag channel structures
Wei, Qiang; Yang, Dali; Larson, Toti Eric; Kinnibrugh, Tiffany L.; Zou, Ruqiang; Henson, Neil J.; Timofeeva, Tatiana; Xu, Hongwu; Zhao, Yusheng; Mattes, Benjamin R.; Journal of Materials Chemistry 22 (2012) 10166–; doi:10.1039/c2jm15860d

data_7207911
_publ_section_title
;
 Kinetic hysteresis in gas adsorption behavior for a rigid MOF arising
 from zig-zag channel structures
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10166
_journal_paper_doi               10.1039/c2jm15860d
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C8 H4 N4 O2 Zn'
_chemical_formula_sum            'C8 H4 N4 O2 Zn'
_chemical_formula_weight         253.52
_chemical_name_common            ZnTBC
_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                 113.866(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.073(5)
_cell_length_b                   34.113(17)
_cell_length_c                   6.791(3)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.28
_cell_volume                     2134.0(18)
_computing_cell_refinement       'SAINT+ <Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT+ <Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008>'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1776
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11014
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.6578
_exptl_absorpt_correction_T_min  0.3944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+73.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                1499
_reflns_number_total             1874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2jm15860d.txt
_cod_data_source_block           ZnTBC_C2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2134.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207911