Bis(<i>{μ</i>}-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole-<i>{κ</i>}^2^<i>N</i>^1^:<i>N</i>^2^)bis(dibromidozinc)
Zhu, Xia; Guo, Ying; Li, Jian-Gang; Wu, Yao; Acta Crystallographica Section E 67 (2011) m1152–m1153; doi:10.1107/S1600536811028789

data_2231000
_publ_section_title
;
 Bis(<i>{\m</i>}-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole-<i>{\k</i>}^2^<i>N</i>^1^:<i>N</i>^2^)bis(dibromidozinc)
;
_journal_coeditor_code           BH2370
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1152
_journal_page_last               m1153
_journal_paper_doi               10.1107/S1600536811028789
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 Br4 (C4 H8 N4)2]'
_chemical_formula_moiety         'C8 H16 Br4 N8 Zn2'
_chemical_formula_sum            'C8 H16 Br4 N8 Zn2'
_chemical_formula_weight         674.67
_chemical_name_systematic
;
Bis(<i>\m</i>-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole-
<i>\k</i>^2^<i>N</i>^1^:<i>N</i>^2^)bis(dibromidozinc)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.951(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0344(17)
_cell_length_b                   12.629(3)
_cell_length_c                   11.456(3)
_cell_measurement_reflns_used    2994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1730
_cell_volume                     1002.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9580
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.371
_exptl_absorpt_correction_T_max  0.2877
_exptl_absorpt_correction_T_min  0.0825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB;Jacobson, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0840P)^2^+1.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                1517
_reflns_number_total             1833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2370.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231000
_cod_database_fobs_code          2231000