#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020237.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_7020237
loop_
_publ_author_name
'Cámara, Jéssica'
'Crespo, Olga'
'Gimeno, M Concepción'
'Koshevoy, Igor O.'
'Laguna, Antonio'
'Ospino, Isaura'
'Smirnova, Ekaterina S.'
'Tunik, Sergey P.'
_publ_section_title
;
 Emission tuning in dinuclear gold complexes with diphosphanes containing
 alkyne and/or oligophenylene spacers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13891
_journal_page_last               13898
_journal_paper_doi               10.1039/c2dt31019h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C85 H50 Au4 Cl2 F20 P4'
_chemical_formula_weight         2433.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.60(3)
_cell_angle_beta                 115.98(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            1
_cell_length_a                   12.886(3)
_cell_length_b                   13.589(3)
_cell_length_c                   13.618(3)
_cell_measurement_reflns_used    26406
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      35.1153
_cell_measurement_theta_min      4.1661
_cell_volume                     2004.4(11)
_computing_cell_refinement       'Crysalis CCD'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    7.536
_exptl_absorpt_correction_T_max  0.7044
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+10.7136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                6710
_reflns_number_total             6993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31019h.txt
_cod_data_source_block           ol74
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2004.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.921045(17) 0.656001(15) 0.233487(16) 0.02213(6) Uani 1 1 d . . .
Au2 Au 0.713544(15) 0.785422(14) 0.830061(15) 0.01992(6) Uani 1 1 d . . .
C1 C 0.9047(5) 0.6139(4) 0.0691(4) 0.0231(10) Uani 1 1 d U . .
C2 C 0.9947(5) 0.6371(4) 0.0450(5) 0.0252(11) Uani 1 1 d U . .
C3 C 0.9801(5) 0.6101(4) -0.0670(5) 0.0287(11) Uani 1 1 d U . .
C4 C 0.8710(5) 0.5575(4) -0.1598(5) 0.0302(12) Uani 1 1 d U . .
C5 C 0.7778(5) 0.5301(4) -0.1410(5) 0.0297(12) Uani 1 1 d U . .
C6 C 0.7970(5) 0.5596(4) -0.0274(5) 0.0262(11) Uani 1 1 d U . .
C11 C 1.0416(4) 0.8104(4) 0.5252(5) 0.0226(10) Uani 1 1 d U . .
C12 C 1.0873(5) 0.8253(4) 0.6429(5) 0.0328(12) Uani 1 1 d U . .
H12 H 1.0633 0.7734 0.6653 0.039 Uiso 1 1 calc R . .
C13 C 1.1679(6) 0.9163(5) 0.7268(5) 0.0388(13) Uani 1 1 d U . .
H13 H 1.1990 0.9252 0.8054 0.047 Uiso 1 1 calc R . .
C14 C 1.2026(5) 0.9946(4) 0.6931(6) 0.0367(13) Uani 1 1 d U . .
H14 H 1.2567 1.0562 0.7493 0.044 Uiso 1 1 calc R . .
C15 C 1.1569(5) 0.9805(4) 0.5774(6) 0.0361(13) Uani 1 1 d U . .
H15 H 1.1799 1.0333 0.5554 0.043 Uiso 1 1 calc R . .
C16 C 1.0773(5) 0.8892(4) 0.4925(5) 0.0304(12) Uani 1 1 d U . .
H16 H 1.0476 0.8803 0.4140 0.036 Uiso 1 1 calc R . .
C21 C 0.7920(5) 0.7155(4) 0.4101(5) 0.0247(11) Uani 1 1 d U . .
C22 C 0.7880(5) 0.7852(4) 0.5051(5) 0.0317(12) Uani 1 1 d U . .
H22 H 0.8576 0.8209 0.5738 0.038 Uiso 1 1 calc R . .
C23 C 0.6792(6) 0.8013(5) 0.4966(7) 0.0454(17) Uani 1 1 d U . .
H23 H 0.6762 0.8478 0.5599 0.054 Uiso 1 1 calc R . .
C24 C 0.5771(6) 0.7491(6) 0.3958(8) 0.0520(19) Uani 1 1 d U . .
H24 H 0.5049 0.7610 0.3905 0.062 Uiso 1 1 calc R . .
C25 C 0.5799(6) 0.6784(7) 0.3013(7) 0.0547(19) Uani 1 1 d U . .
H25 H 0.5099 0.6422 0.2333 0.066 Uiso 1 1 calc R . .
C26 C 0.6879(5) 0.6620(6) 0.3085(6) 0.0414(14) Uani 1 1 d U . .
H26 H 0.6903 0.6150 0.2451 0.050 Uiso 1 1 calc R . .
C31 C 0.9683(4) 0.5860(4) 0.4650(4) 0.0179(9) Uani 1 1 d U . .
C32 C 1.0482(4) 0.5335(4) 0.4396(4) 0.0200(10) Uani 1 1 d U . .
H32 H 1.0805 0.5557 0.3983 0.024 Uiso 1 1 calc R . .
C33 C 0.9197(4) 0.5511(4) 0.5255(4) 0.0191(9) Uani 1 1 d U . .
H33 H 0.8657 0.5845 0.5424 0.023 Uiso 1 1 calc R . .
C41 C 0.8881(4) 0.8458(4) 0.9521(4) 0.0215(10) Uani 1 1 d U . .
C42 C 0.9229(4) 0.8789(4) 1.0699(4) 0.0220(10) Uani 1 1 d U . .
C43 C 1.0395(5) 0.9179(4) 1.1555(4) 0.0268(11) Uani 1 1 d U . .
C44 C 1.1267(5) 0.9233(4) 1.1232(5) 0.0318(12) Uani 1 1 d U . .
C45 C 1.0961(5) 0.8905(5) 1.0069(5) 0.0319(12) Uani 1 1 d U . .
C46 C 0.9787(5) 0.8535(4) 0.9249(4) 0.0274(11) Uani 1 1 d U . .
C51 C 0.4328(5) 0.6752(4) 0.7594(4) 0.0235(10) Uani 1 1 d U . .
C52 C 0.4878(6) 0.6402(5) 0.8525(5) 0.0399(14) Uani 1 1 d U . .
H52 H 0.5672 0.6376 0.8809 0.048 Uiso 1 1 calc R . .
C53 C 0.4249(6) 0.6092(6) 0.9032(6) 0.0501(17) Uani 1 1 d U . .
H53 H 0.4619 0.5846 0.9644 0.060 Uiso 1 1 calc R . .
C54 C 0.3078(6) 0.6147(5) 0.8629(6) 0.0444(15) Uani 1 1 d U . .
H54 H 0.2659 0.5946 0.8975 0.053 Uiso 1 1 calc R . .
C55 C 0.2529(5) 0.6500(5) 0.7721(5) 0.0361(13) Uani 1 1 d U . .
H55 H 0.1738 0.6536 0.7450 0.043 Uiso 1 1 calc R . .
C56 C 0.3150(5) 0.6805(4) 0.7198(4) 0.0274(11) Uani 1 1 d U . .
H56 H 0.2773 0.7045 0.6582 0.033 Uiso 1 1 calc R . .
C61 C 0.4449(4) 0.7863(4) 0.6069(4) 0.0204(10) Uani 1 1 d U . .
C62 C 0.4882(4) 0.8941(4) 0.6487(5) 0.0253(11) Uani 1 1 d U . .
H62 H 0.5516 0.9268 0.7232 0.030 Uiso 1 1 calc R . .
C63 C 0.4367(5) 0.9534(5) 0.5793(5) 0.0338(12) Uani 1 1 d U . .
H63 H 0.4663 1.0256 0.6073 0.041 Uiso 1 1 calc R . .
C64 C 0.3417(5) 0.9054(5) 0.4690(5) 0.0360(13) Uani 1 1 d U . .
H64 H 0.3084 0.9452 0.4224 0.043 Uiso 1 1 calc R . .
C65 C 0.2958(5) 0.7976(5) 0.4273(5) 0.0339(13) Uani 1 1 d U . .
H65 H 0.2304 0.7657 0.3539 0.041 Uiso 1 1 calc R . .
C66 C 0.3478(4) 0.7380(4) 0.4956(4) 0.0261(11) Uani 1 1 d U . .
H66 H 0.3182 0.6657 0.4673 0.031 Uiso 1 1 calc R . .
C71 C 0.5090(4) 0.5879(4) 0.5880(4) 0.0182(9) Uani 1 1 d U . .
C72 C 0.4133(4) 0.5032(4) 0.5348(4) 0.0206(10) Uani 1 1 d U . .
H72 H 0.3556 0.5053 0.5586 0.025 Uiso 1 1 calc R . .
C73 C 0.4041(4) 0.4162(4) 0.4467(4) 0.0198(9) Uani 1 1 d U . .
H73 H 0.3394 0.3599 0.4102 0.024 Uiso 1 1 calc R . .
C100 C 0.529(2) 0.0678(11) 0.9861(16) 0.106(7) Uani 0.50 1 d PDU A -1
H101 H 0.4489 0.0546 0.9754 0.127 Uiso 0.50 1 calc PR A -1
H102 H 0.5792 0.1165 1.0649 0.127 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.5778(3) -0.0539(3) 0.9705(3) 0.0584(9) Uani 0.50 1 d PDU A -1
Cl2 Cl 0.5297(4) 0.1285(3) 0.8856(4) 0.0855(14) Uani 0.50 1 d PD A -1
F1 F 1.1044(3) 0.6882(2) 0.1335(3) 0.0343(7) Uani 1 1 d . . .
F2 F 1.0699(3) 0.6355(3) -0.0863(3) 0.0395(8) Uani 1 1 d . . .
F3 F 0.8532(3) 0.5315(3) -0.2697(3) 0.0447(9) Uani 1 1 d . . .
F4 F 0.6727(3) 0.4765(3) -0.2320(3) 0.0449(9) Uani 1 1 d . . .
F5 F 0.7020(3) 0.5312(3) -0.0143(3) 0.0383(8) Uani 1 1 d . . .
F6 F 0.8413(3) 0.8722(2) 1.1063(3) 0.0310(7) Uani 1 1 d . . .
F7 F 1.0704(3) 0.9499(3) 1.2697(3) 0.0393(8) Uani 1 1 d . . .
F8 F 1.2405(3) 0.9602(3) 1.2055(3) 0.0489(10) Uani 1 1 d . . .
F9 F 1.1808(3) 0.8953(4) 0.9753(3) 0.0528(10) Uani 1 1 d . . .
F10 F 0.9528(3) 0.8218(3) 0.8108(3) 0.0400(8) Uani 1 1 d . . .
P1 P 0.93140(11) 0.69473(10) 0.41226(11) 0.0193(2) Uani 1 1 d . . .
P2 P 0.52089(10) 0.71042(9) 0.69603(10) 0.0182(2) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
C1 Au1 P1 176.87(15) . .
C41 Au2 P2 177.06(13) . .
C2 C1 C6 115.2(4) . .
C2 C1 Au1 124.7(4) . .
C6 C1 Au1 120.1(4) . .
F1 C2 C1 119.9(4) . .
F1 C2 C3 116.8(5) . .
C1 C2 C3 123.3(5) . .
F2 C3 C4 119.6(5) . .
F2 C3 C2 121.2(5) . .
C4 C3 C2 119.1(5) . .
F3 C4 C3 120.8(5) . .
F3 C4 C5 119.1(5) . .
C3 C4 C5 120.2(5) . .
F4 C5 C6 122.1(5) . .
F4 C5 C4 119.6(5) . .
C6 C5 C4 118.3(5) . .
F5 C6 C5 115.7(5) . .
F5 C6 C1 120.4(4) . .
C5 C6 C1 123.9(5) . .
C12 C11 C16 119.2(5) . .
C12 C11 P1 122.3(4) . .
C16 C11 P1 118.5(4) . .
C13 C12 C11 120.7(5) . .
C12 C13 C14 119.6(6) . .
C15 C14 C13 119.8(6) . .
C14 C15 C16 121.1(5) . .
C15 C16 C11 119.6(5) . .
C26 C21 C22 119.8(5) . .
C26 C21 P1 118.0(4) . .
C22 C21 P1 122.2(4) . .
C23 C22 C21 119.6(6) . .
C24 C23 C22 120.2(6) . .
C23 C24 C25 120.6(6) . .
C24 C25 C26 119.7(7) . .
C21 C26 C25 120.0(6) . .
C33 C31 C32 118.8(4) . .
C33 C31 P1 124.1(4) . .
C32 C31 P1 117.1(3) . .
C33 C32 C31 121.3(4) 2_766 .
C32 C33 C31 120.0(4) 2_766 .
C46 C41 C42 115.2(5) . .
C46 C41 Au2 123.8(4) . .
C42 C41 Au2 121.0(4) . .
F6 C42 C41 120.1(4) . .
F6 C42 C43 116.7(4) . .
C41 C42 C43 123.2(5) . .
F7 C43 C44 119.1(5) . .
F7 C43 C42 121.8(5) . .
C44 C43 C42 119.1(5) . .
F8 C44 C45 120.7(5) . .
F8 C44 C43 119.8(5) . .
C45 C44 C43 119.6(5) . .
F9 C45 C44 119.7(5) . .
F9 C45 C46 121.1(5) . .
C44 C45 C46 119.2(5) . .
F10 C46 C45 117.0(5) . .
F10 C46 C41 119.3(5) . .
C45 C46 C41 123.7(5) . .
C56 C51 C52 118.9(5) . .
C56 C51 P2 123.8(4) . .
C52 C51 P2 117.3(4) . .
C53 C52 C51 120.5(6) . .
C54 C53 C52 120.0(6) . .
C55 C54 C53 120.1(5) . .
C54 C55 C56 120.4(5) . .
C51 C56 C55 120.1(5) . .
C62 C61 C66 119.6(5) . .
C62 C61 P2 118.7(4) . .
C66 C61 P2 121.6(4) . .
C61 C62 C63 120.0(5) . .
C64 C63 C62 120.2(5) . .
C63 C64 C65 120.1(5) . .
C66 C65 C64 119.8(5) . .
C65 C66 C61 120.1(5) . .
C72 C71 C73 120.0(4) . 2_666
C72 C71 P2 122.3(4) . .
C73 C71 P2 117.6(4) 2_666 .
C73 C72 C71 119.7(4) . .
C72 C73 C71 120.3(4) . 2_666
Cl2 C100 Cl1 114.0(4) . .
C11 P1 C31 105.8(2) . .
C11 P1 C21 105.5(2) . .
C31 P1 C21 106.9(2) . .
C11 P1 Au1 115.45(16) . .
C31 P1 Au1 109.72(15) . .
C21 P1 Au1 112.92(18) . .
C51 P2 C61 108.4(2) . .
C51 P2 C71 105.6(2) . .
C61 P2 C71 102.7(2) . .
C51 P2 Au2 113.04(17) . .
C61 P2 Au2 115.44(17) . .
C71 P2 Au2 110.73(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.054(5) .
Au1 P1 2.2794(13) .
Au2 C41 2.051(5) .
Au2 P2 2.2756(17) .
C1 C2 1.378(7) .
C1 C6 1.384(8) .
C2 F1 1.355(6) .
C2 C3 1.385(7) .
C3 F2 1.339(6) .
C3 C4 1.372(8) .
C4 F3 1.343(6) .
C4 C5 1.384(8) .
C5 F4 1.337(7) .
C5 C6 1.383(7) .
C6 F5 1.360(6) .
C11 C12 1.388(8) .
C11 C16 1.395(7) .
C11 P1 1.809(5) .
C12 C13 1.379(8) .
C13 C14 1.392(8) .
C14 C15 1.367(9) .
C15 C16 1.382(8) .
C21 C26 1.384(9) .
C21 C22 1.393(8) .
C21 P1 1.825(5) .
C22 C23 1.391(8) .
C23 C24 1.364(11) .
C24 C25 1.386(11) .
C25 C26 1.389(9) .
C31 C33 1.390(6) .
C31 C32 1.398(7) .
C31 P1 1.823(5) .
C32 C33 1.385(7) 2_766
C33 C32 1.385(7) 2_766
C41 C46 1.377(7) .
C41 C42 1.381(7) .
C42 F6 1.353(6) .
C42 C43 1.382(7) .
C43 F7 1.348(6) .
C43 C44 1.380(8) .
C44 F8 1.343(6) .
C44 C45 1.374(8) .
C45 F9 1.341(6) .
C45 C46 1.376(8) .
C46 F10 1.362(6) .
C51 C56 1.385(7) .
C51 C52 1.391(7) .
C51 P2 1.813(5) .
C52 C53 1.387(8) .
C53 C54 1.378(9) .
C54 C55 1.370(9) .
C55 C56 1.395(8) .
C61 C62 1.386(7) .
C61 C66 1.400(7) .
C61 P2 1.816(5) .
C62 C63 1.392(7) .
C63 C64 1.381(9) .
C64 C65 1.392(9) .
C65 C66 1.387(8) .
C71 C72 1.390(7) .
C71 C73 1.391(7) 2_666
C71 P2 1.825(5) .
C72 C73 1.378(7) .
C73 C71 1.391(7) 2_666
C100 Cl2 1.793(5) .
C100 Cl1 1.797(5) .
