Dibromidobis(quinoxaline-κ<i>N</i>)zinc(II)
Markowitz, Brian M. E.; Turnbull, Mark M.; Awwadi, Firas F.; Acta Crystallographica Section E 63 (2007) m2043–m2043; doi:10.1107/S1600536807031716

data_2214871
_publ_section_title
;
 Dibromidobis(quinoxaline-\k<i>N</i>)zinc(II)
;
_journal_coeditor_code           TK2172
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2043
_journal_page_last               m2043
_journal_paper_doi               10.1107/S1600536807031716
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Br2 (C8 H6 N2)2]'
_chemical_formula_moiety         'C16 H12 Br2 N4 Zn'
_chemical_formula_sum            'C16 H12 Br2 N4 Zn'
_chemical_formula_weight         485.49
_chemical_name_systematic
;
Dibromidobis(quinoxaline-\kN)zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.067(13)
_cell_angle_beta                 86.260(12)
_cell_angle_gamma                73.940(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2527(11)
_cell_length_b                   8.6670(9)
_cell_length_c                   12.4651(17)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      3.3
_cell_volume                     843.80(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'SHELXTL (Siemens, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.082
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3382
_diffrn_reflns_theta_full        24.6
_diffrn_reflns_theta_max         24.6
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.193
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.055
_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^)+(0.0507P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                1703
_reflns_number_total             2781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2172.cif
_cod_data_source_block           I
_cod_original_cell_volume        843.80(18)
_cod_database_code               2214871
_cod_database_fobs_code          2214871