#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/83/7018319.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_7018319
loop_
_publ_author_name
'Bhargava, Suresh'
'Kitadai, Kunihiko'
'Masashi, Takahashi'
'Drumm, Daniel W.'
'Russo, Salvy P.'
'Yam, Vivian Wing-Wah'
'Lee, Terence Kwok-Ming'
'Wagler, Jörg'
'Mirzadeh, Nedaossadat'
_publ_section_title
;
 Synthesis and structures of cyclic gold complexes containing diphosphine
 ligands and luminescent properties of the high nuclearity species.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4789
_journal_page_last               4798
_journal_paper_doi               10.1039/c2dt11722c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C26 H22 Au I2 P2, F6 P'
_chemical_formula_sum            'C26 H22 Au F6 I2 P3'
_chemical_formula_weight         992.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6151(8)
_cell_length_b                   9.3424(4)
_cell_length_c                   19.5736(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2999.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21835
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    7.177
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.290
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+3.9304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6233
_reflns_number_total             7463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11722c.txt
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7018319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au1 Au 0.334199(10) 0.607336(19) 0.189239(9) 0.03985(7) Uani 1 1 d .
C1 C 0.3456(3) 0.5361(5) 0.3657(3) 0.0475(11) Uani 1 1 d .
C2 C 0.4097(3) 0.4494(6) 0.3675(3) 0.0549(12) Uani 1 1 d .
C3 C 0.4473(4) 0.3623(7) 0.4285(4) 0.0709(17) Uani 1 1 d .
C4 C 0.4207(5) 0.3622(8) 0.4855(4) 0.079(2) Uani 1 1 d .
C5 C 0.3571(6) 0.4464(10) 0.4831(4) 0.091(2) Uani 1 1 d .
C6 C 0.3190(4) 0.5345(9) 0.4247(3) 0.0773(19) Uani 1 1 d .
C7 C 0.2828(3) 0.8221(5) 0.3110(3) 0.0461(10) Uani 1 1 d .
C8 C 0.3480(4) 0.8863(6) 0.3649(3) 0.0649(16) Uani 1 1 d .
C9 C 0.3424(5) 1.0287(7) 0.3819(4) 0.0784(19) Uani 1 1 d .
C10 C 0.2727(5) 1.1042(7) 0.3468(4) 0.0754(19) Uani 1 1 d .
C11 C 0.2077(4) 1.0414(7) 0.2926(4) 0.0717(17) Uani 1 1 d .
C12 C 0.2128(4) 0.8994(6) 0.2737(3) 0.0565(13) Uani 1 1 d .
C13 C 0.1871(3) 0.5689(6) 0.2536(3) 0.0464(11) Uani 1 1 d .
C14 C 0.1558(3) 0.5051(5) 0.1899(3) 0.0466(11) Uani 1 1 d .
C15 C 0.1497(3) 0.5636(5) 0.0443(3) 0.0456(10) Uani 1 1 d .
C16 C 0.1006(3) 0.6797(6) 0.0453(3) 0.0547(12) Uani 1 1 d .
C17 C 0.0557(4) 0.7467(7) -0.0200(4) 0.0669(16) Uani 1 1 d .
C18 C 0.0572(4) 0.6958(8) -0.0855(3) 0.0712(17) Uani 1 1 d .
C19 C 0.1034(4) 0.5803(8) -0.0870(3) 0.0744(18) Uani 1 1 d .
C20 C 0.1509(4) 0.5154(7) -0.0226(3) 0.0610(14) Uani 1 1 d .
C21 C 0.2284(3) 0.2985(5) 0.1225(3) 0.0442(10) Uani 1 1 d .
C22 C 0.1699(4) 0.2156(7) 0.0731(4) 0.0756(19) Uani 1 1 d .
C23 C 0.1803(5) 0.0695(7) 0.0708(5) 0.090(2) Uani 1 1 d .
C24 C 0.2493(4) 0.0071(6) 0.1170(4) 0.0704(16) Uani 1 1 d .
C25 C 0.3082(4) 0.0873(7) 0.1665(4) 0.0677(16) Uani 1 1 d .
C26 C 0.2985(3) 0.2344(6) 0.1691(3) 0.0588(13) Uani 1 1 d .
F1 F 0.1071(3) 0.4933(6) 0.3741(3) 0.1038(15) Uani 1 1 d .
F2 F 0.0863(7) 0.2637(9) 0.3949(5) 0.245(6) Uani 1 1 d .
F3 F -0.0273(3) 0.2579(6) 0.3075(4) 0.1223(19) Uani 1 1 d .
F4 F 0.0025(5) 0.4763(9) 0.2805(5) 0.228(5) Uani 1 1 d .
F5 F 0.0880(5) 0.3171(8) 0.2936(5) 0.193(4) Uani 1 1 d .
F6 F -0.0034(7) 0.4268(10) 0.3858(6) 0.258(6) Uani 1 1 d .
H2 H 0.4277 0.4490 0.3284 0.066 Uiso 1 1 calc R
H3 H 0.4907 0.3040 0.4301 0.085 Uiso 1 1 calc R
H4 H 0.4460 0.3044 0.5262 0.095 Uiso 1 1 calc R
H5 H 0.3389 0.4444 0.5221 0.109 Uiso 1 1 calc R
H6 H 0.2759 0.5925 0.4243 0.093 Uiso 1 1 calc R
H8 H 0.3951 0.8344 0.3895 0.078 Uiso 1 1 calc R
H9 H 0.3864 1.0732 0.4175 0.094 Uiso 1 1 calc R
H10 H 0.2691 1.1991 0.3596 0.090 Uiso 1 1 calc R
H11 H 0.1606 1.0938 0.2688 0.086 Uiso 1 1 calc R
H12 H 0.1697 0.8567 0.2364 0.068 Uiso 1 1 calc R
H13 H 0.1560 0.5780 0.2828 0.056 Uiso 1 1 calc R
H14 H 0.1032 0.4684 0.1753 0.056 Uiso 1 1 calc R
H16 H 0.0979 0.7118 0.0894 0.066 Uiso 1 1 calc R
H17 H 0.0244 0.8267 -0.0197 0.080 Uiso 1 1 calc R
H18 H 0.0263 0.7409 -0.1291 0.085 Uiso 1 1 calc R
H19 H 0.1029 0.5452 -0.1317 0.089 Uiso 1 1 calc R
H20 H 0.1841 0.4387 -0.0237 0.073 Uiso 1 1 calc R
H22 H 0.1227 0.2581 0.0408 0.091 Uiso 1 1 calc R
H23 H 0.1398 0.0139 0.0375 0.108 Uiso 1 1 calc R
H24 H 0.2564 -0.0912 0.1149 0.085 Uiso 1 1 calc R
H25 H 0.3551 0.0436 0.1987 0.081 Uiso 1 1 calc R
H26 H 0.3394 0.2896 0.2023 0.071 Uiso 1 1 calc R
I1 I 0.46808(2) 0.75214(5) 0.25967(2) 0.06774(12) Uani 1 1 d .
I2 I 0.37689(3) 0.55694(6) 0.07628(3) 0.07959(15) Uani 1 1 d .
P1 P 0.28911(7) 0.63944(14) 0.28567(7) 0.0410(3) Uani 1 1 d .
P2 P 0.21220(7) 0.48671(13) 0.12990(6) 0.0404(2) Uani 1 1 d .
P3 P 0.04073(9) 0.37284(16) 0.34078(8) 0.0542(3) 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'
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
C1 C2 C3 119.4(6)
C1 P1 Au1 113.23(17)
C1 P1 C13 105.8(2)
C2 C1 C6 119.5(5)
C2 C1 P1 121.6(4)
C3 C4 C5 119.9(7)
C4 C3 C2 120.3(7)
C5 C6 C1 119.1(7)
C6 C1 P1 118.7(4)
C6 C5 C4 121.7(7)
C7 C12 C11 119.3(6)
C7 C8 C9 119.2(6)
C7 P1 Au1 115.02(17)
C7 P1 C1 109.9(2)
C7 P1 C13 106.9(2)
C8 C7 P1 120.4(4)
C9 C10 C11 120.7(6)
C10 C11 C12 119.7(6)
C10 C9 C8 120.4(7)
C12 C7 C8 120.6(5)
C12 C7 P1 119.0(4)
C13 C14 P2 121.6(4)
C13 P1 Au1 105.29(17)
C14 C13 P1 121.3(4)
C14 P2 Au1 104.87(16)
C15 C16 C17 119.2(5)
C15 P2 Au1 114.48(17)
C15 P2 C14 106.0(2)
C15 P2 C21 112.3(2)
C16 C15 P2 118.3(4)
C17 C18 C19 120.7(6)
C18 C17 C16 120.4(6)
C18 C19 C20 120.0(6)
C19 C20 C15 120.5(6)
C20 C15 C16 119.2(5)
C20 C15 P2 122.5(4)
C21 C26 C25 119.9(5)
C21 P2 Au1 111.67(15)
C21 P2 C14 106.7(2)
C22 C21 P2 120.7(4)
C23 C22 C21 120.6(6)
C23 C24 C25 120.4(6)
C24 C23 C22 120.1(6)
C24 C25 C26 120.0(6)
C26 C21 C22 119.0(5)
C26 C21 P2 120.2(4)
F2 P3 F1 93.9(4)
F2 P3 F3 87.6(4)
F2 P3 F4 171.7(8)
F2 P3 F5 85.7(7)
F3 P3 F1 177.9(3)
F4 P3 F1 85.3(4)
F4 P3 F3 93.4(4)
F4 P3 F5 86.1(6)
F5 P3 F1 90.5(3)
F5 P3 F3 91.0(3)
F6 P3 F1 88.9(3)
F6 P3 F2 94.3(7)
F6 P3 F3 89.6(3)
F6 P3 F4 93.9(7)
F6 P3 F5 179.4(4)
I2 Au1 I1 93.218(15)
P1 Au1 I1 90.84(3)
P1 Au1 I2 175.83(3)
P1 Au1 P2 86.60(4)
P2 Au1 I1 177.00(3)
P2 Au1 I2 89.36(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 I1 2.6306(4)
Au1 I2 2.6246(4)
Au1 P1 2.3189(12)
Au1 P2 2.3273(12)
C1 C6 1.395(8)
C1 P1 1.800(5)
C2 C1 1.379(7)
C2 C3 1.397(8)
C4 C3 1.359(11)
C4 C5 1.355(11)
C6 C5 1.369(10)
C7 C8 1.382(7)
C7 P1 1.792(5)
C8 C9 1.383(8)
C10 C9 1.364(11)
C11 C10 1.376(10)
C12 C11 1.389(8)
C12 C7 1.384(8)
C13 C14 1.308(7)
C13 P1 1.798(5)
C15 C16 1.392(7)
C15 C20 1.394(7)
C15 P2 1.785(5)
C16 C17 1.384(8)
C17 C18 1.376(9)
C19 C18 1.359(10)
C20 C19 1.374(8)
C21 C22 1.367(7)
C21 C26 1.376(7)
C21 P2 1.796(5)
C22 C23 1.380(9)
C24 C23 1.355(10)
C25 C24 1.357(9)
C26 C25 1.389(8)
P2 C14 1.802(5)
P3 F1 1.582(4)
P3 F2 1.478(6)
P3 F3 1.563(4)
P3 F4 1.483(6)
P3 F5 1.543(6)
P3 F6 1.461(6)
