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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323022.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_4323022
loop_
_publ_author_name
'Zhongjia Tang'
'Alexander P. Litvinchuk'
'Hye-G. Lee'
'Arnold M. Guloy'
_publ_contact_author
;
        Arnold M. Guloy
        Department of Chemistry
        University of Houston
        4800 Calhoun Rd.
        Houston
        Texas, USA 77204-5641
;
_publ_contact_author_email       aguloy@uh.edu
_publ_contact_author_fax         713-743-2787
_publ_contact_author_phone       713-743-2792
_publ_section_title
;
 Crystal Structure and Vibrational Spectra of a New Viologen Gold(I)
 Iodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4752
_journal_page_last               4753
_journal_paper_doi               10.1021/ic980141q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '(Au I2)2,(C12 H14 N2)'
_chemical_formula_sum            'C12 H14 Au2 I4 N2'
_chemical_formula_weight         1087.79
_chemical_melting_point          493
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6167(7)
_cell_length_b                   12.6167(7)
_cell_length_c                   6.7534(6)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1075.01(13)
_computing_cell_refinement       'Siemens SMART Software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART Software (Siemens, 1996)'
_computing_data_reduction        'Siemens SMART Software (Siemens, 1996)'
_computing_structure_refinement  'SHELXS-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4810
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    19.368
_exptl_absorpt_correction_T_max  0.038
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00018(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.326
_refine_ls_goodness_of_fit_obs   1.335
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_restrained_S_obs      1.335
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_obs          0.0244
_refine_ls_shift/esd_max         -0.632
_refine_ls_shift/esd_mean        0.149
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+1.5518P] where =(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_obs         0.0589
_reflns_number_observed          440
_reflns_number_total             456
_reflns_observed_criterion       3sigma(I)
_cod_data_source_file            ic980141q.cif
_cod_data_source_block           sau3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.5518P] where =(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^)+(0.0275P)^2^+1.5518P] where =(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H14 N2 Au2 I4'
_cod_database_code               4323022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I 0.0605(4) 0.0614(4) 0.0588(4) 0.000 0.000 0.0036(3)
Au 0.0585(4) 0.0488(4) 0.0825(5) 0.000 0.000 -0.0019(2)
N 0.068(5) 0.068(5) 0.036(5) 0.000 0.000 0.014(6)
C1 0.060(5) 0.060(5) 0.036(6) 0.000 0.000 0.016(6)
C2 0.055(6) 0.062(7) 0.065(6) 0.000 0.000 -0.010(4)
C3 0.056(6) 0.079(8) 0.068(6) 0.000 0.000 0.006(5)
C4 0.076(7) 0.076(7) 0.070(10) 0.000 0.000 -0.010(9)
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I I 0.17680(5) 0.40109(5) 0.0000 0.0602(3) Uani 1 d S .
Au Au 0.0000 0.5000 0.0000 0.0633(3) Uani 1 d S .
N N 0.3034(7) 0.3034(7) -0.5000 0.057(3) Uani 1 d S .
C1 C 0.4573(8) 0.4573(8) -0.5000 0.052(3) Uani 1 d S .
C2 C -0.0165(8) 0.1475(8) 0.0000 0.061(2) Uani 1 d S .
H2 H 0.0552(8) 0.1678(8) 0.0000 0.116(46) Uiso 1 calc SR .
C3 C 0.2785(9) 0.4077(9) -0.5000 0.068(3) Uani 1 d S .
H3 H 0.2067(9) 0.4276(9) -0.5000 0.087(32) Uiso 1 calc SR .
C4 C 0.2202(9) 0.2202(9) -0.5000 0.074(4) Uani 1 d S .
H4A H 0.1508(9) 0.2533(9) -0.5000 0.052(46) Uiso 0.50 calc SPR .
H4B H 0.2277(9) 0.1764(9) -0.3827 0.140(401) Uiso 0.25 calc PR .
H4C H 0.2277(9) 0.1764(9) -0.6173 0.006(43) Uiso 0.25 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I Au I 180.0 . 9_565 ?
I Au Au 90.0 . 3 ?
I Au Au 90.0 9_565 3 ?
I Au Au 90.0 . 3_554 ?
I Au Au 90.0 9_565 3_554 ?
Au Au Au 180.0 3 3_554 ?
C3 N C3 116.8(13) 7_554 . ?
C3 N C4 121.5(6) 7_554 . ?
C3 N C4 121.6(6) . . ?
C2 C1 C2 118.0(14) 13_665 3_554 ?
C2 C1 C1 120.9(7) 13_665 9_664 ?
C2 C1 C1 121.1(7) 3_554 9_664 ?
C3 C2 C1 120.3(10) 11_565 11_565 ?
C2 C3 N 122.2(11) 3_554 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Au 2.5560(7) . ?
Au I 2.5560(7) 9_565 ?
Au Au 3.3767(3) 3 ?
Au Au 3.3767(3) 3_554 ?
N C3 1.354(12) 7_554 ?
N C3 1.353(12) . ?
N C4 1.49(2) . ?
C1 C2 1.363(13) 13_665 ?
C1 C2 1.362(13) 3_554 ?
C1 C1 1.52(3) 9_664 ?
C2 C3 1.336(15) 11_565 ?
C2 C1 1.362(13) 11_565 ?
C3 C2 1.336(15) 3_554 ?
