Bis(2,5-dimethylanilinium) tetrachloridozincate(II)
Souissi, Sofiane; Smirani, Wajda; Rzaigui, Mohamed; Acta Crystallographica Section E 65 (2009) m442–; doi:10.1107/S1600536809009982

data_2221370
_publ_section_title
;
 Bis(2,5-dimethylanilinium) tetrachloridozincate(II)
;
_journal_coeditor_code           HB2930
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m442
_journal_paper_doi               10.1107/S1600536809009982
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C8 H12 N)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C8 H12 N +), Cl4 Zn 2-'
_chemical_formula_sum            'C16 H24 Cl4 N2 Zn'
_chemical_formula_weight         451.58
_chemical_name_systematic
;
Bis(2,5-dimethylanilinium) tetrachloridozincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.425(2)
_cell_length_b                   12.884(2)
_cell_length_c                   22.809(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.04
_cell_measurement_theta_min      9.89
_cell_volume                     2169.4(7)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius Turbo CAD-4'
_diffrn_measurement_method       'Nonprofiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6539
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                2621
_reflns_number_total             3947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2930.cif
_cod_data_source_block           I
_cod_original_cell_volume        2169.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221370
_cod_database_fobs_code          2221370