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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001420.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_2001420
loop_
_publ_author_name
'Ballester, J.'
'Parker, O. J.'
'Breneman, G. L.'
_publ_section_title
;
 Structure of tetrakis(imidazole)copper(II) diiodide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1107/S0108270193004329
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H16 Cu1 N8,I2'
_chemical_formula_sum            'C12 H16 Cu I2 N8'
_chemical_formula_weight         589.55
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6703(8)
_cell_length_b                   9.4136(5)
_cell_length_c                   13.4665(8)
_cell_volume                     1859.73(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.389
_exptl_crystal_density_diffrn    2.11
_exptl_crystal_F_000             1116
_cod_data_source_file            hh1017.cif
_cod_data_source_block           hh1017a
_cod_original_cell_volume        1859.7
_cod_original_formula_sum        'C12 H16 Cu1 I2 N8'
_cod_database_code               2001420
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .12624(4) .0117(7) .68558
I1 .14031(3) .30607(2) .83181(5)
I2 .11234(3) -.32028(4) .51741(5)
N1 -.0108(3) .0186(5) .6913(4)
N2 .1283(3) -.1216(6) .8037(4)
N3 .2613(3) -.0087(5) .6751(4)
N4 .1240(3) .1313(7) .5627(5)
N5 .1210(4) .3126(6) .4620(6)
N6 .1258(4) -.3196(6) .8851(7)
N7 .3959(3) -.0571(7) .6198(6)
N8 -.1504(3) .0706(7) .7291(6)
C1 -.0628(4) .0992(7) .7476(5)
C2 -.1564(4) -.0256(8) .6558(7)
C3 -.0697(4) -.0583(8) .6321(5)
C4 .1267(3) -.2612(8) .7962(6)
C5 .1280(5) -.2117(9) .9555(6)
C6 .1300(5) -.0931(8) .9016(7)
C7 .3232(4) .0394(7) .7427(6)
C8 .4070(4) .0096(8) .7083(7)
C9 .3081(4) -.0642(7) .6015(5)
C10 .1258(5) .0834(9) .4645(6)
C11 .1201(4) .2671(9) .5564(6)
C12 .1219(6) .1991(9) .4056(8)
H1 -.042 .166 .790
H2 -.209 -.066 .623
H3 -.051 -.124 .579
H4 .125 -.311 .730
H5 .131 -.226 1.022
H6 .133 -.001 .927
H7 .310 .087 .799
H8 .463 .029 .737
H9 .282 -.106 .541
H10 .129 -.012 .441
H11 .116 .328 .608
H12 .122 .193 .332
H15 .121 .409 .436
H16 .126 -.417 .893
H17 .444 -.092 .575
H18 -.200 .111 .759
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
I1 Cu I2 179.31(3)
I1 Cu N1 90.7(2)
I1 Cu N3 93.4(2)
I2 Cu N1 89.8(2)
I2 Cu N3 86.2(2)
N1 Cu N2 90.3(2)
N1 Cu N3 175.9(2)
N1 Cu N4 89.8(2)
N2 Cu N3 88.9(2)
N2 Cu N4 176.0(2)
N3 Cu N4 90.7(2)
Cu N1 C1 128.3(4)
Cu N1 C3 125.8(4)
C1 N1 C3 105.8(6)
Cu N2 C4 123.9(5)
Cu N2 C6 130.2(5)
C4 N2 C6 105.8(6)
Cu N3 C7 125.6(4)
Cu N3 C9 127.6(4)
C7 N3 C9 106.8(5)
Cu N4 C10 126.9(5)
Cu N4 C11 128.1(6)
I1 Cu N2 92.8(2)
I1 Cu N4 91.2(3)
I2 Cu N2 87.7(2)
I2 Cu N4 88.3(2)
C10 N4 C11 105.1(7)
C11 N5 C12 106.8(7)
C4 N6 C5 108.3(6)
C8 N7 C9 107.8(6)
C1 N8 C2 109.7(6)
N1 C1 N8 109.5(6)
N8 C2 C3 105.4(6)
N1 C3 C2 109.5(6)
N2 C4 N6 110.3(7)
N6 C5 C6 104.0(8)
N2 C6 C5 111.5(7)
N3 C7 C8 108.0(7)
N7 C8 C7 106.9(6)
N3 C9 N7 110.5(6)
N4 C10 C12 107.2(7)
N4 C11 N5 112.4(7)
N5 C12 C10 108.5(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu I1 3.406(2)
Cu N1 2.013(5)
Cu N3 1.996(4)
N1 C1 1.316(8)
N2 C4 1.318(9)
N3 C7 1.364(8)
N4 C10 1.400(10)
N5 C11 1.340(10)
N6 C4 1.320(10)
N7 C8 1.360(10)
N8 C1 1.336(8)
C2 C3 1.348(9)
C7 C8 1.334(9)
Cu I2 3.865(2)
Cu N2 2.026(5)
Cu N4 2.001(7)
N1 C3 1.381(8)
N2 C6 1.350(10)
N3 C9 1.314(8)
N4 C11 1.280(10)
N5 C12 1.310(10)
N6 C5 1.390(10)
N7 C9 1.314(8)
N8 C2 1.340(10)
C5 C6 1.330(10)
C10 C12 1.350(10)
