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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/01/2010193.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_2010193
loop_
_publ_author_name
'Baggio, R.F.'
'Moya, S.A.'
'Schmied, R.'
'Gulippi, M.'
'Guerrero, J.'
'Sartori, R.'
'Garland, M.T.'
_publ_section_title
;
 Bis(3,3'-dimethylene-2,2'-biquinolinium)tetrabromoaurate(III)
 dibromoaurate (I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1701
_journal_page_last               1703
_journal_paper_doi               10.1107/S0108270194000077
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H14 Au1 Br3 N2'
_chemical_formula_sum            'C20 H14 Au Br3 N2'
_chemical_formula_weight         719.0
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                89.680(10)
_cell_angle_beta                 76.860(10)
_cell_angle_gamma                81.170(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9570(10)
_cell_length_b                   9.4880(10)
_cell_length_c                   13.312(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     966.6(3)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3204
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.8
_exptl_absorpt_correction_T_max  0.138
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_description       polyhedron
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.95
_refine_ls_goodness_of_fit_obs   0.80
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2168
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          2168
_reflns_number_total             2547
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hu1070.cif
_cod_data_source_block           hu1070_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.005F^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) +
0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        966.5(3)
_cod_original_formula_sum        'C20 H14 Au1 Br3 N2'
_cod_database_code               2010193
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au(1) .0 .5000 .5000 .0630(10)
Au(2) .5000 .5000 .0 .0700(10)
Br(1) .28170(10) .43140(10) .54120(10) .0770(10)
Br(2) .3195(2) .31880(10) .03840(10) .0800(10)
Br(3) .1097(2) .3776(2) .33390(10) .0950(10)
C(1) .1327(13) -.0722(10) .1139(8) .067(4)
C(2) .1044(15) .0216(11) .2014(9) .074(4)
C(3) .0113(15) -.0111(12) .2928(8) .076(4)
C(4) -.0628(16) -.1392(13) .3072(10) .083(5)
C(5) -.0343(15) -.2337(13) .2283(9) .079(4)
C(6) .0595(14) -.2012(11) .1280(9) .070(4)
C(7) .0866(14) -.2913(10) .0390(9) .073(4)
C(8) .1799(13) -.2561(10) -.0540(8) .065(4)
C(9) .2014(15) -.3438(12) -.1508(8) .074(4)
C(10) .3684(16) -.3295(11) -.2319(9) .082(5)
C(11) .4065(14) -.1792(10) -.2404(8) .067(4)
C(12) .5022(14) -.1293(10) -.3300(8) .069(4)
C(13) .5436(14) .0075(12) -.3355(8) .074(4)
C(14) .6401(15) .0640(12) -.4261(8) .076(4)
C(15) .6790(16) .1924(14) -.4253(9) .087(5)
C(16) .6265(17) .2852(12) -.3348(9) .083(5)
C(17) .5369(14) .2344(10) -.2467(8) .070(4)
C(18) .4905(14) .0982(11) -.2454(7) .066(4)
C(19) .3537(13) -.0862(10) -.1548(7) .064(4)
C(20) .2483(14) -.1288(10) -.0563(7) .065(4)
N(1) .2276(11) -.0389(8) .0221(6) .064(3)
N(2) .3995(11) .0437(9) -.1578(6) .065(3)
H(2A) .1523 .1090 .1945 ?
H(3A) -.0059 .0537 .3507 ?
H(4A) -.1332 -.1577 .3732 ?
H(5A) -.0768 -.3233 .2392 ?
H(7B) .0383 -.3785 .0447 ?
H(9A) .1021 -.3155 -.1801 ?
H(9B) .2033 -.4423 -.1333 ?
H(10A) .4654 -.3900 -.2146 ?
H(10B) .3569 -.3619 -.2978 ?
H(12A) .5413 -.1915 -.3902 ?
H(14A) .6767 .0068 -.4888 ?
H(15A) .7458 .2263 -.4876 ?
H(16A) .6541 .3803 -.3369 ?
H(17A) .5048 .2927 -.1845 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br(1) Au(1) Br(3) 90.00(10) yes
Br(3) Au(1) Br(1A) 90.00(10) yes
Br(3) Au(1) Br(3A) 180.00(10) yes
Br(2) Au(2) Br(2A) 180.00(10) yes
C(2) C(1) N(1) 120.1(9) yes
C(1) C(2) C(3) 120.4(10) yes
C(3) C(4) C(5) 119.9(11) yes
C(1) C(6) C(5) 119.7(10) yes
C(5) C(6) C(7) 123.7(10) yes
C(7) C(8) C(9) 122.5(10) yes
C(9) C(8) C(20) 121.0(9) yes
C(9) C(10) C(11) 113.0(8) yes
C(10) C(11) C(19) 120.2(9) yes
C(11) C(12) C(13) 122.0(9) yes
C(12) C(13) C(18) 119.0(9) yes
C(13) C(14) C(15) 121.0(10) yes
C(15) C(16) C(17) 118.1(11) yes
C(13) C(18) C(17) 120.6(9) yes
C(17) C(18) N(2) 122.2(9) yes
C(11) C(19) N(2) 121.3(9) yes
C(8) C(20) C(19) 118.9(9) yes
C(19) C(20) N(1) 114.8(9) yes
C(18) N(2) C(19) 123.2(8) yes
Br(1) Au(1) Br(1A) 180.00(10) yes
Br(1) Au(1) Br(3A) 90.00(10) yes
Br(1A) Au(1) Br(3A) 90.00(10) yes
C(2) C(1) C(6) 117.8(9) yes
C(6) C(1) N(1) 122.2(9) yes
C(2) C(3) C(4) 122.0(11) yes
C(4) C(5) C(6) 120.0(12) yes
C(1) C(6) C(7) 116.6(9) yes
C(6) C(7) C(8) 121.0(10) yes
C(7) C(8) C(20) 116.4(9) yes
C(8) C(9) C(10) 113.3(10) yes
C(10) C(11) C(12) 122.5(9) yes
C(12) C(11) C(19) 117.2(9) yes
C(12) C(13) C(14) 124.0(10) yes
C(14) C(13) C(18) 117.0(10) yes
C(14) C(15) C(16) 122.7(11) yes
C(16) C(17) C(18) 120.6(10) yes
C(13) C(18) N(2) 117.1(9) yes
C(11) C(19) C(20) 121.2(9) yes
C(20) C(19) N(2) 117.5(8) yes
C(8) C(20) N(1) 126.3(9) yes
C(1) N(1) C(20) 117.5(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) Br(1) 2.4200(10) yes
Au(1) Br(1A) 2.4200(10) yes
Au(2) Br(2) 2.3860(10) yes
C(1) C(2) 1.424(15) yes
C(1) N(1) 1.346(12) yes
C(3) C(4) 1.424(18) yes
C(5) C(6) 1.431(15) yes
C(7) C(8) 1.359(14) yes
C(8) C(20) 1.396(15) yes
C(10) C(11) 1.501(15) yes
C(11) C(19) 1.390(14) yes
C(13) C(14) 1.425(15) yes
C(14) C(15) 1.303(18) yes
C(16) C(17) 1.354(15) yes
C(18) N(2) 1.369(12) yes
C(19) N(2) 1.336(13) yes
Au(1) Br(3) 2.4160(10) yes
Au(1) Br(3A) 2.4160(10) yes
Au(2) Br(2A) 2.3860(10) yes
C(1) C(6) 1.428(15) yes
C(2) C(3) 1.335(15) yes
C(4) C(5) 1.341(18) yes
C(6) C(7) 1.421(16) yes
C(8) C(9) 1.501(15) yes
C(9) C(10) 1.533(15) yes
C(11) C(12) 1.385(14) yes
C(12) C(13) 1.385(16) yes
C(13) C(18) 1.423(14) yes
C(15) C(16) 1.439(16) yes
C(17) C(18) 1.397(15) yes
C(19) C(20) 1.478(13) yes
C(20) N(1) 1.316(13) yes
