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_7001875
_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 H6 Cl4 N18 Zn5, 3(C3 H7 N1 O1)'
_chemical_formula_sum            'C27 H27 Cl4 N21 O3 Zn5'
_chemical_formula_weight         1162.3612
_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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.697(3)
_cell_length_b                   21.697(3)
_cell_length_c                   21.697(3)
_cell_measurement_temperature    103(2)
_cell_volume                     10214(2)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_publication_material  'DIAMOND 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.85732
_exptl_absorpt_correction_T_min  0.81023
_exptl_absorpt_correction_type   'semi-empirical from psi-scans'
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0580P)^2^+219.3190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                505
_reflns_number_total             542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904280f.txt
_cod_data_source_block           MFU-4
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7001875