Bis(2,6-dimethylpyridinium) tetrabromidozincate(II)
Ali, Basem Fares; Al-Far, Rawhi; Acta Crystallographica Section E 65 (2009) m581–m582; doi:10.1107/S1600536809015219

data_2221584
_publ_section_title
;
 Bis(2,6-dimethylpyridinium) tetrabromidozincate(II)
;
_journal_coeditor_code           AT2771
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m581
_journal_page_last               m582
_journal_paper_doi               10.1107/S1600536809015219
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H10 N)2 '[Zn Br4]''
_chemical_formula_moiety         '2(C7 H10 N +), Br4 Zn 2-'
_chemical_formula_sum            'C14 H20 Br4 N2 Zn'
_chemical_formula_weight         601.33
_chemical_name_common            '[2,6-DMepyrH].ZnBr4'
_chemical_name_systematic
;
Bis(2,6-dimethylpyridinium) tetrabromidozincate(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   17.237(2)
_cell_length_b                   9.0754(17)
_cell_length_c                   13.7302(14)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.96
_cell_measurement_theta_min      3.154
_cell_volume                     2147.9(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_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_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1440
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2020
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.580
_exptl_absorpt_correction_T_max  0.2787
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2589
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                1850
_reflns_number_total             1987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2771.cif
_cod_data_source_block           I
_cod_database_code               2221584
_cod_database_fobs_code          2221584