Bis(2,4,6-trimethylpyridinium) tetrabromidozincate
Ali, Basem F.; Haddad, Salim F.; Al-Far, Rawhi; Acta Crystallographica Section E 68 (2012) m1320–; doi:10.1107/S1600536812040925

data_2236560
_publ_section_title
;
 Bis(2,4,6-trimethylpyridinium) tetrabromidozincate
;
_journal_coeditor_code           PV2593
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1320
_journal_paper_doi               10.1107/S1600536812040925
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C8 H12 N)2[Zn Br4]'
_chemical_formula_moiety         '2(C8 H12 N), Br4 Zn'
_chemical_formula_sum            'C16 H24 Br4 N2 Zn'
_chemical_formula_weight         629.36
_chemical_name_common            '(Collidinium)2 ZnBr4'
_chemical_name_systematic
;
Bis(2,4,6-trimethylpyridinium) tetrabromidozincate
;
_space_group_IT_number           1
_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                101.741(8)
_cell_angle_beta                 110.778(10)
_cell_angle_gamma                96.321(8)
_cell_formula_units_Z            1
_cell_length_a                   7.3627(8)
_cell_length_b                   9.0310(8)
_cell_length_c                   9.1854(9)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0668
_cell_measurement_theta_min      2.9179
_cell_volume                     547.89(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_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 16.0534
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3637
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    8.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.768
_refine_ls_abs_structure_details 'Flack (1983), 797 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2399
_reflns_number_total             2730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2593.cif
_cod_data_source_block           I
_cod_original_cell_volume        547.89(9)
_cod_database_code               2236560
_cod_database_fobs_code          2236560