Bis(p-toluidinium) tetrachlorozincate(II)
Rademeyer, M.; Acta Crystallographica Section E 61 (2005) m304–m306; doi:10.1107/S1600536805000747

data_1100133
_publ_section_title
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 Bis(p-toluidinium) tetrachlorozincate(II)
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_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m304
_journal_page_last               m306
_journal_paper_doi               10.1107/S1600536805000747
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2(C7 H10 N), Cl4 Zn'
_chemical_formula_sum            'C14 H20 Cl4 N2 Zn'
_chemical_formula_weight         423.35
_chemical_melting_point          ?
_chemical_name_common            'Bis(p-toluidinium) tetrachlorozincate(II)'
_chemical_name_systematic        'Bis(p-toluidinium) tetrachlorozincate(II)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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           SHELXL-97
_cell_angle_alpha                107.14(5)
_cell_angle_beta                 95.43(7)
_cell_angle_gamma                92.03(6)
_cell_formula_units_Z            2
_cell_length_a                   7.119(8)
_cell_length_b                   11.532(6)
_cell_length_c                   12.490(7)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     973.3(13)
_computing_cell_refinement
'CrysAlis CCD 170 (Oxford Diffraction Ltd., 2003)'
_computing_data_collection
'CrysAlis CCD 170 (Oxford Diffraction Ltd., 2003)'
_computing_data_reduction
'CrysAlis RED 170 (Oxford Diffraction Ltd., 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2000)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      280(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       'omega-2theta scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.73
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.6998
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3404
_reflns_number_total             5949
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               1100133