Adsorption of Harmful Organic Vapors by Flexible Hydrophobic Bis-pyrazolate Based MOFs
Galli, S.; Masciocchi, N.; Colombo, V.; Maspero, A.; Palmisano, G.; López-Garzón, F. J.; Domingo-García, M.; Fernández-Morales, I.; Barea, E.; Navarro, J. A. R.; Chemistry of Materials 22 (2010) 1664–; doi:10.1021/cm902899t

data_4000941
_publ_section_title
;
 Adsorption of Harmful Organic Vapors by Flexible Hydrophobic
 Bis-pyrazolate Based MOFs
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1664
_journal_paper_doi               10.1021/cm902899t
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C12 H8 N4 Zn, (C7 H5 N) 2'
_chemical_formula_sum            'C26 H18 N6 Zn'
_chemical_formula_weight         479.86
_chemical_name_systematic
;
1,4-bis(4-pyrazolato)-benzene zinc(ii) bis-benzonitrile solvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.26573(67)
_cell_length_b                   13.26573(67)
_cell_length_c                   7.2474(11)
_cell_measurement_temperature    298
_cell_volume                     1275.4(2)
_computing_cell_refinement       TOPAS-R
_computing_molecular_graphics    Schakal99
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Linear PSD Bruker AXS Lynxeye'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             492
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     'r = 0.93 on (001)'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.059
_pd_proc_ls_prof_wR_expected     0.023
_pd_proc_ls_prof_wR_factor       0.074
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm902899t_si_003.cif
_cod_data_source_block           Zn(bpb)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1275.40(24)
_cod_database_code               4000941