A cubic coordination framework constructed from benzobistriazolate ligands and zinc ions having selective gas sorption properties
Biswas, Shyam; Grzywa, Maciej; Nayek, Hari Pada; Dehnen, Stefanie; Senkovska, Irena; Kaskel, Stefan; Volkmer, Dirk; Dalton Transactions  (2009) 6487–6495; doi:10.1039/b904280f

data_7001876
_publ_section_title
;
 A cubic coordination framework constructed from benzobistriazolate
 ligands and zinc ions having selective gas sorption properties
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6487
_journal_page_last               6495
_journal_paper_doi               10.1039/b904280f
_journal_year                    2009
_chemical_formula_moiety         'C18 Cl4 N18 Zn5'
_chemical_formula_sum            'C18 Cl4 N18 Zn5'
_chemical_formula_weight         937.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6265(9)
_cell_length_b                   21.6265(9)
_cell_length_c                   21.6265(9)
_cell_measurement_temperature    623(2)
_cell_volume                     10114.8(7)
_computing_cell_refinement       PROSZKI
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_publication_material  'DIAMOND 3.0'
_computing_structure_refinement  Jana200
_computing_structure_solution    EXPO2004
_diffrn_ambient_temperature      623(2)
_diffrn_measurement_device_type  'Philips X'Pert PRO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    1.2303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3619
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        79.960
_pd_meas_2theta_range_min        5.020
_pd_meas_number_of_points        3748
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.96
_pd_proc_2theta_range_min        5.02
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0903
_pd_proc_ls_prof_wR_expected     0.0357
_pd_proc_ls_prof_wR_factor       0.1367
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.0474
_refine_ls_shift/su_mean         0.0231
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s(Y\i)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904280f.txt
_cod_data_source_block           MFU-4_powder
_cod_original_cell_volume        10114.9(4)
_cod_database_code               7001876