#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007282.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_2007282
loop_
_publ_author_name
'Aliya K. Nurtaeva'
'Gary Hu '
'Elizabeth M. Holt'
_publ_section_title
;
 Tetraethylammonium Dicopper(I) Triiodide and (18-Crown-6)potassium
 Dicopper(I) Triiodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270197017496
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '(C8 H20 N)[Cu2 I3]'
_chemical_formula_sum            'C8 H20 Cu2 I3 N'
_chemical_formula_weight         638.0
_chemical_name_systematic        '  Tetraethylammonium Dicopper Triiodide'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.313(5)
_cell_length_b                   17.486(7)
_cell_length_c                   10.566(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.364
_cell_measurement_theta_min      4.625
_cell_volume                     1535.9(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3055
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.765
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   'psi scan (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2577
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+ 0.0008F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                1302
_reflns_number_total             2577
_reflns_threshold_expression     F>4.5σ(F)
_cod_data_source_file            sx1046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+ 0.0008F^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)+
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1536.8(13)
_cod_original_sg_symbol_H-M      ' P n a 21'
_cod_original_formula_sum        'C8 H20 Cu2 I3 N1'
_cod_database_code               2007282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
I(1) -.2334(2) .41480(10) .1250(2) .0560(10) Uani d .
I(2) -.1672(2) .19700(10) -.0099(2) .0510(10) Uani d .
I(3) -.3910(2) .22580(10) .3437 .0530(10) Uani d .
Cu(1) -.1391(4) .2827(2) .2091(4) .0700(10) Uani d .
Cu(2) -.4002(4) .2909(2) .0984(5) .0840(10) Uani d .
N(1) .262(2) .5723(8) .1649(15) .040(5) Uani d .
C(1) .227(3) .5838(15) .030(2) .062(8) Uani d .
H(1A) .3256 .5819 -.0171 .080 Uiso calc R
H(1B) .1829 .6342 .0217 .080 Uiso calc R
C(2) .108(4) .5280(15) -.027(2) .089(11) Uani d .
H(2A) .0849 .5365 -.1142 .080 Uiso calc R
H(2B) .1500 .4749 -.0194 .080 Uiso calc R
H(2C) .0060 .5277 .0198 .080 Uiso calc R
C(3) .331(3) .4931(12) .183(2) .067(9) Uani d .
H(3A) .4174 .4845 .1250 .080 Uiso calc R
H(3B) .2474 .4568 .1648 .080 Uiso calc R
C(4) .383(4) .472(2) .318(2) .097(13) Uani d .
H(4A) .4227 .4211 .3251 .080 Uiso calc R
H(4B) .4678 .5079 .3359 .080 Uiso calc R
H(4C) .2961 .4799 .3761 .080 Uiso calc R
C(5) .374(3) .6295(14) .209(3) .071(9) Uani d .
H(5A) .3891 .6249 .2991 .080 Uiso calc R
H(5B) .3267 .6784 .1925 .080 Uiso calc R
C(6) .542(2) .6261(12) .148(3) .067(8) Uani d .
H(6A) .6093 .6665 .1785 .080 Uiso calc R
H(6B) .5907 .5776 .1655 .080 Uiso calc R
H(6C) .5276 .6316 .0579 .080 Uiso calc R
C(7) .104(3) .582(2) .240(3) .079(10) Uani d .
H(7A) .1299 .5806 .3282 .080 Uiso calc R
H(7B) .0372 .5387 .2209 .080 Uiso calc R
C(8) .011(3) .6522(14) .216(3) .085(10) Uani d .
H(8A) -.0852 .6539 .2653 .080 Uiso calc R
H(8B) .0774 .6955 .2356 .080 Uiso calc R
H(8C) -.0160 .6533 .1273 .080 Uiso calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I(1) .0540(10) .0440(10) .0690(10) -.0060(10) -.0090(10) .0100(10)
I(2) .0410(10) .0640(10) .0480(10) .0040(10) -.0070(10) -.0110(10)
I(3) .0390(10) .0790(10) .0410(10) -.0100(10) -.0050(10) .0120(10)
Cu(1) .051(2) .077(2) .082(2) .040(10) -.025(2) .008(2)
Cu(2) .057(2) .077(2) .119(4) -.0160(10) -.038(2) .016(2)
N(1) .046(9) .040(8) .033(10) .007(7) -.014(8) -.001(7)
C(1) .061(14) .08(2) .041(13) -.030(13) -.019(12) .004(12)
C(2) .13(2) .11(2) .031(13) -.02(2) -.02(2) -.002(15)
C(3) .10(2) .057(12) .050(14) .024(13) .017(15) .001(11)
C(4) .13(3) .11(2) .05(2) .06(2) .01(2) .006(15)
C(5) .09(2) .072(14) .049(14) -.021(14) -.001(15) .004(13)
C(6) .043(11) .079(13) .08(2) -.032(11) -.007(14) -.006(15)
C(7) .051(13) .14(2) .046(15) .00(2) .017(13) -.02(2)
C(8) .061(15) .10(2) .09(2) .03(2) .01(2) .01(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H 0.0 0.0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu 0.263 1.266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I -0.726 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N 0.004 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu(1) I(1) Cu(2) . 56.90(10) no
Cu(1) I(2) Cu(2) . 52.80(10) no
Cu(1) I(2) Cu(2) 4_555 59.80(10) no
Cu(2) I(2) Cu(2) 4_555 112.3(2) no
Cu(1) I(3) Cu(2) . 52.80(10) no
Cu(1) I(3) Cu(1) 4_455 111.00(10) no
Cu(2) I(3) Cu(1) 4_455 58.90(10) no
I(1) Cu(1) I(2) . 99.80(10) no
I(1) Cu(1) I(3) . 105.80(10) no
I(2) Cu(1) I(3) . 100.10(10) no
I(2) Cu(1) Cu(2) . 64.00(10) no
I(1) Cu(1) I(3) 4_555 119.70(10) no
I(2) Cu(1) I(3) 4_555 120.70(10) no
I(3) Cu(1) I(3) 4_555 108.30(10) no
I(1) Cu(2) I(2) . 99.50(10) no
I(1) Cu(2) I(3) . 102.8(2) no
I(2) Cu(2) I(3) . 96.90(10) no
I(1) Cu(2) I(2) 4_455 116.90(10) no
I(2) Cu(2) I(2) 4_455 118.6(2) no
I(3) Cu(2) I(2) 4_455 118.4(2) no
C(1) N(1) C(3) . 110.(2) no
C(1) N(1) C(5) . 110.(2) no
C(3) N(1) C(5) . 110.(2) no
C(1) N(1) C(7) . 108.(2) no
C(3) N(1) C(7) . 111.(2) no
C(5) N(1) C(7) . 108.(2) no
N(1) C(1) C(2) . 116.(2) no
N(1) C(3) C(4) . 116.(2) no
N(1) C(5) C(6) . 115.(2) no
N(1) C(7) C(8) . 117.(2) no
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
I(1) Cu(1) . . 2.596(4) yes
I(1) Cu(2) . . 2.588(4) yes
I(2) Cu(1) . . 2.766(5) yes
I(2) Cu(2) . . 2.785(4) yes
I(2) Cu(2) . 4_555 2.505(4) yes
I(3) Cu(1) . . 2.720(4) yes
I(3) Cu(2) . . 2.831(5) yes
I(3) Cu(1) . 4_455 2.510(4) yes
Cu(1) Cu(2) . . 2.470(5) yes
Cu(1) Cu(2) . 4_555 2.639(5) yes
N(1) C(1) . . 1.46(3) no
N(1) C(3) . . 1.51(3) no
N(1) C(5) . . 1.44(3) no
N(1) C(7) . . 1.54(3) no
C(1) C(2) . . 1.52(4) no
C(3) C(4) . . 1.52(4) no
C(5) C(6) . . 1.53(3) no
C(7) C(8) . . 1.47(4) no
