#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004035.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_2004035
loop_
_publ_author_name
'McInnes, E. J. L.'
'Welch, A. J.'
'Yellowlees, L. J.'
_publ_section_title
;
 2,2'-Bipyridinedichlorogold(III) Tetrafluoroborate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2023
_journal_page_last               2025
_journal_paper_doi               10.1107/S0108270195005099
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C10 H8 Au B Cl2 F4 N2'
_chemical_formula_weight         510.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTabIV and SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 96.33(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.850(4)
_cell_length_b                   12.852(5)
_cell_length_c                   15.537(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1359.5(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2599
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 500
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.22
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   'empirical, \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         '2.34 [near F(3) and F(4)]'
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2041
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.000804F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0592
_reflns_number_observed          2041
_reflns_number_total             2381
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            mu1181.cif
_cod_data_source_block           mu1181a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.000804F^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)+0.000804F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1359.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .62915(6) .37873(3) .80294(2) .0423(3)
Cl(1') .4107(5) .3801(3) .9011(2) .0665(19)
Cl(1) .8221(6) .4842(3) .8914(2) .078(2)
N(1) .8029(14) .3785(7) .7053(6) .048(5)
N(1') .4660(12) .2821(6) .7186(5) .038(4)
C(6') .3120(16) .2297(9) .7370(7) .047(6)
C(2') .5391(14) .2727(8) .6421(6) .040(5)
C(3') .4421(18) .2107(9) .5776(7) .053(7)
C(4) .991(2) .3819(13) .5625(10) .081(10)
C(3) .8157(18) .3297(10) .5585(8) .058(7)
C(5') .210(2) .1642(10) .6745(8) .061(8)
C(6) .9707(19) .4311(11) .7034(9) .065(8)
C(4') .2813(19) .1561(9) .5954(7) .055(7)
C(2) .7200(16) .3287(9) .6318(7) .047(6)
C(5) 1.071(2) .4315(12) .6308(11) .074(9)
F(1) 1.4949(12) .7176(7) .6230(5) .083(2)
F(2) 1.4932(15) .5480(9) .6609(6) .106(3)
B 1.6011(18) .6305(10) .6359(8) .046(7)
F(3) 1.737(3) .6398(13) .7064(12) .200(7)
F(4) 1.659(2) .5979(11) .5620(11) .165(6)
H(6') .2626 .2368 .8004 ?
H(3') .4937 .2060 .5145 ?
H(4) 1.0688 .3819 .5056 ?
H(3) .7548 .2909 .5000 ?
H(5') .0813 .1218 .6883 ?
H(6) 1.0299 .4743 .7599 ?
H(4') .2081 .1055 .5465 ?
H(5) 1.2092 .4715 .6307 ?
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
Cl(1') Au Cl(1) 88.35(13) yes
Cl(1') Au N(1) 174.3(3) yes
Cl(1') Au N(1') 94.7(2) yes
Cl(1) Au N(1) 95.9(3) yes
Cl(1) Au N(1') 176.9(2) yes
N(1) Au N(1') 81.1(4) yes
Au N(1) C(6) 126.4(9) yes
Au N(1) C(2) 113.5(7) yes
C(6) N(1) C(2) 119.5(10) yes
Au N(1') C(6') 124.6(7) yes
Au N(1') C(2') 112.9(6) yes
C(6') N(1') C(2') 122.4(9) yes
N(1') C(6') C(5') 120.3(10) yes
N(1') C(2') C(3') 119.6(9) yes
N(1') C(2') C(2) 117.2(9) yes
C(3') C(2') C(2) 123.2(9) yes
C(2') C(3') C(4') 118.8(10) yes
C(3) C(4) C(5) 124.0(15) yes
C(4) C(3) C(2) 117.6(12) yes
C(6') C(5') C(4') 117.7(11) yes
N(1) C(6) C(5) 121.7(13) yes
C(3') C(4') C(5') 121.1(11) yes
N(1) C(2) C(2') 114.6(9) yes
N(1) C(2) C(3) 119.5(10) yes
C(2') C(2) C(3) 125.8(10) yes
C(4) C(5) C(6) 117.6(14) yes
F(1) B F(2) 112.8(11) yes
F(1) B F(3) 111.0(13) yes
F(1) B F(4) 110.2(12) yes
F(2) B F(3) 100.4(12) yes
F(2) B F(4) 102.9(12) yes
F(3) B F(4) 118.9(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au Cl(1') 2.252(4) yes
Au Cl(1) 2.252(4) yes
Au N(1) 2.028(10) yes
Au N(1') 2.046(8) yes
N(1) C(6) 1.337(17) yes
N(1) C(2) 1.377(14) yes
N(1') C(6') 1.309(14) yes
N(1') C(2') 1.345(13) yes
C(6') C(5') 1.410(17) yes
C(2') C(3') 1.391(15) yes
C(2') C(2) 1.457(15) yes
C(3') C(4') 1.360(16) yes
C(4) C(3) 1.37(2) yes
C(4) C(5) 1.30(2) yes
C(3) C(2) 1.374(17) yes
C(5') C(4') 1.375(17) yes
C(6) C(5) 1.38(2) yes
F(1) B 1.337(15) yes
F(2) B 1.373(16) yes
B F(3) 1.36(2) yes
B F(4) 1.32(2) yes
