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_7001877
_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         'C3 H1 Cl1 N3 Zn1, (C4 H9 N1 O1)'
_chemical_formula_sum            'C7 H10 Cl N4 O Zn'
_chemical_formula_weight         267.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.812(2)
_cell_length_b                   8.6012(17)
_cell_length_c                   12.571(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1053.2(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1948
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11882
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                1126
_reflns_number_total             1920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904280f.txt
_cod_data_source_block           bis686
_cod_original_cell_volume        1053.3(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C7 H10 Cl1 N4 O1 Zn1'
_cod_database_code               7001877