Bis[4-(dimethylamino)pyridinium] tetrachloridozincate
Kefi, Riadh; Lefebvre, Frederic; Zeller, Matthias; Ben Nasr, Cherif; Acta Crystallographica Section E 67 (2011) m343–; doi:10.1107/S1600536811005010

data_2229487
_publ_section_title
;
 Bis[4-(dimethylamino)pyridinium] tetrachloridozincate
;
_journal_coeditor_code           RK2262
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_paper_doi               10.1107/S1600536811005010
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H11 N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C7 H11 N2 +), Cl4 Zn 2-'
_chemical_formula_sum            'C14 H22 Cl4 N4 Zn'
_chemical_formula_weight         453.55
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridinium] tetrachloridozincatee
;
_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                77.4220(10)
_cell_angle_beta                 79.8040(10)
_cell_angle_gamma                75.9830(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7056(8)
_cell_length_b                   8.2159(8)
_cell_length_c                   16.0972(16)
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.60
_cell_volume                     956.67(17)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21487
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.3664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                5638
_reflns_number_total             5803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2262.cif
_cod_data_source_block           I
_cod_database_code               2229487
_cod_database_fobs_code          2229487