Tetraethylammonium Tetramethylammonium Tetrachlorozincate(II), [(C~2~H~5~)~4~N][(CH~3~)~4~N]ZnCl~4~
Caëtano, Odile; Lapasset, Jacques; Saint-Grégoire, Pierre; Acta Crystallographica Section C 51 (1995) 220–222; doi:10.1107/S0108270194008152

data_2003215
_publ_section_title
;
Tetraethylammonium Tetramethylammonium
Tetrachlorozincate(II),
[(C~2~H~5~)~4~N][(CH~3~)~4~N]ZnCl~4~
;
_journal_coeditor_code           NA1105
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              220
_journal_page_last               222
_journal_paper_doi               10.1107/S0108270194008152
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '[N (C2 H5 )4 ] [N (C H3 )4 ] Zn Cl4'
_chemical_formula_sum            'C12 H32 Cl4 N2 Zn'
_chemical_formula_weight         411.61
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.087(2)
_cell_length_b                   13.087(2)
_cell_length_c                   11.793(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      13.6
_cell_volume                     2019.8(5)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'local program'
_computing_molecular_graphics
;ORTEPII (Johnson, 1976), adapted to the Macintosh (Andr\'e & Michalowicz,
 1991)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Nonius CAD4 four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3323
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .69
_exptl_absorpt_correction_type   'SHELX76 (Sheldrick, 1976) Gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       square
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.390
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         737
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F)+0.001033 F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          737
_reflns_number_total             1744
_reflns_observed_criterion       'F > 4\s(F)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.001033
F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.001033 F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H32 Cl4 N2 Zn1'
_cod_database_code               2003215