Bis(tetraethylammonium) Tetrachlorometallates, [(C~2~H~5~)~4~N]~2~[<i>M</i>Cl~4~], where <i>M</i> = Hg, Cd, Zn
Mahoui, A.; Lapasset, J.; Moret, J.; Saint Grégoire, P.; Acta Crystallographica Section C 52 (1996) 2671–2674; doi:10.1107/S010827019600666X

data_2005653
_publ_section_title
;
 Bis(tetraethylammonium) Tetrachlorometallates,
 [(C~2~H~5~)~4~N]~2~[<i>M</i>Cl~4~], where <i>M</i> = Hg, Cd, Zn
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2671
_journal_page_last               2674
_journal_paper_doi               10.1107/S010827019600666X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C8 H20 N)2 , [Cd Cl4] '
_chemical_formula_moiety         '((C8 H20 N) 1+) 2, Cd Cl4 2-'
_chemical_formula_structural     '(C8 H20 N) 2 Cd Cl4'
_chemical_formula_sum            'C16 H40 Cd Cl4 N2'
_chemical_formula_weight         514.70
_chemical_name_systematic
;
 Bis(tetraethylammonium)-tetrachlorocadamate
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.034(2)
_cell_length_b                   9.034(2)
_cell_length_c                   15.297(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      7
_cell_volume                     1248.4(5)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_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 CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0093
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2098
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   'gaussian SHELX76 (Sheldrick, 1976)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Transparent prism'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.755
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         881
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.777
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_obs          0.0389
_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^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1028
_refine_ls_wR_factor_obs         0.0883
_reflns_number_observed          376
_reflns_number_total             885
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            md1004.cif
_cod_data_source_block           M=Cd
_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^)+(0.0493P)^2^] 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^)+(0.0493P)^2^]
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        1248.5(5)
_cod_original_sg_symbol_Hall     '-P 4ac 2ac'
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2005653