#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003215
loop_
_publ_author_name
'Caëtano, Odile'
'Lapasset, Jacques'
'Saint-Grégoire, Pierre'
_publ_section_title
;
Tetraethylammonium Tetramethylammonium
Tetrachlorozincate(II),
[(C₂H₅)₄N][(CH₃)₄N]ZnCl₄
;
_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 (André & 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       θ/2θ
_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/[σ²(F)+0.001033 F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,z
y,-x,-z
-y,x,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
y+1/2,x+1/2,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Zn .0374(4) -.0008(8) -.0044(4) .0374(4) -.0044(5) .0349(5)
Cl1 .0986(17) .0152(11) -.0277(13) .0524(11) -.0088(11) .0718(12)
Cl2 .0870(12) .008(3) -.0074(11) .0870(12) -.0074(11) .0461(12)
Cl3 .0750(13) -.0155(18) .0071(11) .0750(13) .0071(11) .075(21)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn .74600(10) .24600(10) .81270(10) .0366(4) Uani ? ? 1 .5
Cl1 .7841(2) .0835(2) .7612(2) .074(2) Uani ? ? 1 1
Cl2 .7581(4) .2581(4) 1.0039(2) .073(2) Uani ? ? 1 .5
Cl3 .8539(4) .3539(4) .7205(3) .075(2) Uani ? ? 1 .5
N1 .2910(10) .7910(10) .3937(7) .048(2) Uiso ? ? 1 .5
N2 .0000 .0000 .0000 .057(5) Uiso ? ? 1 .25
N3 .0000 .5000 .0120(10) .052(4) Uiso ? ? 1 .25
C111 .3798(6) .7496(7) .3244(7) .065(2) Uiso ? N1 1 1
C112 .4325(8) .6575(7) .3781(8) .086(3) Uiso ? N1 1 1
C121 .3280(10) .8280(10) .5090(10) .066(4) Uiso ? N1 1 .5
C122 .407(2) .907(2) .5040(10) .103(5) Uiso ? N1 1 .5
C131 .211(2) .711(2) .4150(10) .068(4) Uiso ? N1 1 .5
C132 .165(2) .665(2) .3097(12) .088(5) Uiso ? N1 1 .5
C2 .0336(8) .0884(7) -.0745(9) .076(3) Uiso ? N2 1 1
C31 -.021(3) .612(3) -.025(3) .059(5) Uiso ? N3 .25 1
C32 -.097(2) .445(2) .030(2) .059(5) Uiso ? N3 .25 1
C33 .051(2) .522(2) .125(2) .059(5) Uiso ? N3 .25 1
C34 .075(2) .459(2) -.064(3) .059(5) Uiso ? N3 .25 1
H1111 .3512(6) .7272(7) .2421(7) .080(10) Uiso calc C111 1 1
H1112 .4356(6) .8097(6) .3143(6) .080(10) Uiso calc C111 1 1
H1121 .4944(8) .6325(7) .3241(8) .13(2) Uiso calc C112 1 1
H1122 .3780(8) .5962(7) .3880(8) .13(2) Uiso calc C112 1 1
H1123 .4625(8) .6787(7) .4601(8) .13(2) Uiso calc C112 1 1
H1211 .3580(10) .7630(10) .5550(10) .080(10) Uiso calc C121 .5 1
H1212 .2630(10) .8580(10) .5550(10) .080(10) Uiso calc C121 .5 1
H1221 .4287(16) .9287(16) .5890(10) .13(2) Uiso calc C122 .5 1
H1222 .3777(16) .973(2) .459(2) .13(2) Uiso calc C122 .5 1
H1223 .473(2) .8777(16) .459(2) .13(2) Uiso calc C122 .5 1
H1311 .2456(15) .650(2) .4640(10) .080(10) Uiso calc C131 .5 1
H1312 .150(2) .7456(15) .4640(10) .080(10) Uiso calc C131 .5 1
H1321 .1089(16) .6089(16) .3330(10) .13(2) Uiso calc C132 .5 1
H1322 .2248(16) .6295(16) .2600(10) .13(2) Uiso calc C132 .5 1
H1323 .1295(16) .7248(16) .2600(10) .13(2) Uiso calc C132 .5 1
H21 .0576(8) .1514(7) -.0217(9) .101(12) Uiso calc C2 1 1
H22 -.0294(8) .1123(7) -.1273(9) .101(12) Uiso calc C2 1 1
H23 .0966(8) .0643(7) -.1273(9) .101(12) Uiso calc C2 1 1
H311 -.059(3) .613(2) -.106(3) .09(3) Uiso calc C31 .25 1
H312 .050(3) .654(2) -.031(3) .09(3) Uiso calc C31 .25 1
H313 -.070(3) .649(2) .038(3) .09(3) Uiso calc C31 .25 1
H321 -.132(2) .430(2) -.052(2) .09(3) Uiso calc C32 .25 1
H322 -.147(2) .490(2) .0811(2) .09(3) Uiso calc C32 .25 1
H323 -.0815(2) .3729(2) .072(2) .09(3) Uiso calc C32 .25 1
H331 .072(2) .450(2) .165(2) .09(3) Uiso calc C33 .25 1
H332 -.001(2) .563(2) .179(2) .09(3) Uiso calc C3 .25 1
H333 .119(2) .567(2) .111(2) .09(3) Uiso calc C33 .25 1
H341 .039(2) .443(2) -.145(3) .09(3) Uiso calc C34 .25 1
H342 .106(2) .389(2) -.030(2) .09(3) Uiso calc C34 .25 1
H343 .136(2) .513(3) -.076(3) .09(3) Uiso calc C34 .25 1
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C 'Cromer and Mann (1968)' 0 0
H 'Cromer and Mann (1968)' 0 0
N 'Cromer and Mann (1968)' 0 0
Cl 'Cromer and Mann (1968)' .1 .2
Zn 'IntTabIV Table 2.2B' .3 1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Zn Cl1 . . 8_545 109.9(2) yes
Cl1 Zn Cl2 . . . 108.5(2) yes
Cl1 Zn Cl3 . . . 108.5(2) yes
Cl2 Zn Cl3 . . . 112.9(2) yes
C111 N1 C111 . . 8_455 104.9(9) yes
C111 N1 C121 . . . 111.0(10) yes
C111 N1 C131 . . . 112.0(10) yes
C121 N1 C131 . . . 107.0(10) yes
C2 N2 C2 . . 2 109.3(8) yes
C2 N2 C2 . . 3 109.6(4) yes
C31 N3 C32 . . . 110(2) yes
C31 N3 C33 . . . 98(2) yes
C31 N3 C34 . . . 108(2) yes
C32 N3 C33 . . . 111(2) yes
C32 N3 C34 . . . 119(2) yes
C33 N3 C34 . . . 109(2) yes
N1 C111 C112 . . . 113.8(8) yes
N1 C121 C122 . . . 114.3(2) yes
N1 C131 C132 . . . 114.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Cl1 . . 2.267(6) yes
Zn Cl2 . . 2.266(6) yes
Zn Cl3 . . 2.274(7) yes
N1 C111 . . 1.52(2) yes
N1 C121 . . 1.52(2) yes
N1 C131 . . 1.50(2) yes
N2 C2 . . 1.52(2) yes
N3 C31 . . 1.56(3) yes
N3 C32 . . 1.47(3) yes
N3 C33 . . 1.51(3) yes
N3 C34 . . 1.44(3) yes
C111 C112 . . 1.530(10) yes
C121 C122 . . 1.47(3) yes
C131 C132 . . 1.50(2) yes
