Tetraethylammonium Tetramethylammonium Tetrachlorocuprate(II), [(C~2~H~5~)~4~N][(CH~3~)~4~N][CuCl~4~]
Mahoui, A.; Lapasset, J.; Moret, J.; Saint Grégoire, P.; Acta Crystallographica Section C 52 (1996) 2674–2676; doi:10.1107/S0108270196009031

data_2005683
_publ_section_title
;
 Tetraethylammonium Tetramethylammonium Tetrachlorocuprate(II),
 [(C~2~H~5~)~4~N][(CH~3~)~4~N][CuCl~4~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2674
_journal_page_last               2676
_journal_paper_doi               10.1107/S0108270196009031
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C8 H20 N) (C4 H12 N) [Cu Cl4]'
_chemical_formula_moiety         '(C8 H20 N) 1+, (C4 H12 N) 1+, Cl4 Cu 2-'
_chemical_formula_structural     '(C8 H20 N, C4 H12 N) Cu Cl4'
_chemical_formula_sum            'C12 H32 Cl4 Cu N2'
_chemical_formula_weight         409.74
_chemical_name_systematic
;
(tetraethylammonium,tetramethylammonium)-tetrachlorocuprate
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.078(10)
_cell_length_b                   13.078(10)
_cell_length_c                   11.871(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      42
_cell_volume                     2030(3)
_computing_cell_refinement       'Enraf-Nonius CAD3'
_computing_data_collection       'Enraf-Nonius CAD3'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1765
_diffrn_reflns_theta_max         65.12
_diffrn_reflns_theta_min         5.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 40
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_T_max  0.4250
_exptl_absorpt_correction_T_min  0.1783
_exptl_absorpt_correction_type   'SHELX76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.484
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.14(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         952
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_obs          0.0702
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0838P)^2^+5.7928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1763
_refine_ls_wR_factor_obs         0.1716
_reflns_number_observed          866
_reflns_number_total             952
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1018.cif
_cod_data_source_block           teatmacucl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0838P)^2^+5.7928P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0838P)^2^+5.7928P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2030.(3)
_cod_database_code               2005683