#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002086
loop_
_publ_author_name
'Kawata, T.'
'Aoyama, T.'
'Ohba, S.'
_publ_section_title
;
 Tetraethylammonium tetrachlorocuprate(II),
 [N(C₂H₅)₄]₂[CuCl₄]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              137
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270192009065
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C8 H20 N1),Cl4 Cu1'
_chemical_formula_sum            'C16 H40 Cl4 Cu N2'
_chemical_formula_weight         465.86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.984(3)
_cell_length_b                   13.984(3)
_cell_length_c                   12.232(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2392.0(12)
_diffrn_measurement_device       'Rigaku AFC-5 four circle'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_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       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2969
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.982-1.008
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.254
_refine_ls_goodness_of_fit_obs   3.62
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1172
_refine_ls_R_factor_obs          0.107
_refine_ls_shift/esd_max         0.365
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          1172
_reflns_number_total             2752
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1014.cif
_cod_data_source_block           as1014_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/\s'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2392.0(10)
_cod_original_sg_symbol_Hall     'P 4a'
_cod_original_formula_sum        'C16 H40 Cl4 Cu1 N2'
_cod_database_code               2002086
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Cu(1) .25 .75 .0 .0323(8) 1
Cl(1) .1598(3) .6429(3) .0882(3) .0490(10) 1
Cu(2)* .2643(8) .2970(4) .4774(4) .038(2) 0.25
Cl(2)* .25 .25 .3056(6) .051(2) 1
Cl(3)* .4040(9) .2002(9) .5300(10) .038(4) 0.25
Cl(4)* .3045(8) .4429(8) .5340(9) .023(3) 0.25
Cl(5)* .1107(9) .2821(9) .5366(9) .027(3) 0.25
N* .0498(7) .5533(7) .7509(8) .031(3) 1
C(1)* -.0110(10) .4640(10) .7300(10) .035(5) 0.80
C(2)* -.1030(10) .4940(10) .6590(10) .043(4) 1
C(3)* .1010(10) .5700(10) .6350(10) .031(4) 0.80
C(4)* .1800(10) .6450(10) .6450(10) .050(4) 1
C(5)* .1210(10) .5290(10) .8420(10) .039(5) 0.80
C(6)* .1870(10) .4440(10) .8200(10) .044(4) 1
C(7)* -.0040(10) .6460(10) .7780(10) .034(5) 0.80
C(8)* -.0620(9) .6384(9) .8860(10) .047(4) 1
C(O1)* -.033(4) .577(4) .669(5) .03(2) 0.20
C(O3)* .114(5) .627(5) .735(5) .05(2) 0.20
C(O5)* .095(5) .452(5) .759(5) .05(2) 0.20
C(O7)* -.001(4) .568(4) .877(5) .03(2) 0.20
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Cu(1) Cl(1) 2 122.30(10) yes
Cl(1) Cu(1) Cl(1) 3 103.50(10) yes
Cl(2) Cu(2) Cl(3) . 98.9(4) yes
Cl(2) Cu(2) Cl(4) . 126.2(4) yes
Cl(2) Cu(2) Cl(5) . 100.9(5) yes
Cl(3) Cu(2) Cl(4) . 102.9(6) yes
Cl(3) Cu(2) Cl(5) . 128.1(5) yes
Cl(4) Cu(2) Cl(5) . 102.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cl(1) 2.236(4) yes
Cu(2) Cl(2) 2.211(9) yes
Cu(2) Cl(3) 2.46(2) yes
Cu(2) Cl(4) 2.230(10) yes
Cu(2) Cl(5) 2.28(2) yes
N C(1) 1.54(2) no
N C(3) 1.61(2) no
N C(5) 1.54(2) no
N C(7) 1.54(2) no
C(1) C(2) 1.61(2) no
C(3) C(4) 1.53(2) no
C(5) C(6) 1.52(2) no
C(7) C(8) 1.55(2) no
N C(O1) 1.57(6) no
N C(O3) 1.38(7) no
N C(O5) 1.55(7) no
N C(O7) 1.70(6) no
C(O1) C(2) 1.52(6) no
C(O3) C(4) 1.47(7) no
C(O5) C(6) 1.49(7) no
C(O7) C(8) 1.31(6) no
