#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316481.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_4316481
loop_
_publ_author_name
'Maria José Calhorda'
'Carmen Ceamanos'
'Olga Crespo'
'M. Concepción Gimeno'
'Antonio Laguna'
'Carmen Larraz'
'Pedro D. Vaz'
'M. Dolores Villacampa'
_publ_section_title
;
 Heteropolynuclear Gold Complexes with Metallophilic Interactions:
 Modulation of the Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8255
_journal_page_last               8269
_journal_paper_doi               10.1021/ic100413x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H32 Au Cl2 N O P Rh'
_chemical_formula_weight         788.28
_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                101.71(3)
_cell_angle_beta                 90.65(3)
_cell_angle_gamma                108.63(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2224(18)
_cell_length_b                   10.251(2)
_cell_length_c                   15.128(3)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3.8
_cell_volume                     1322.6(5)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       'ω scans with narrow frames'
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8583
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    6.448
_exptl_absorpt_correction_T_max  0.5117
_exptl_absorpt_correction_T_min  0.3312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+6.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4479
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100413x_si_006.cif
_cod_data_source_block           c64s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316481
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 0.02615(2) -0.067578(18) 0.140719(12) 0.01921(7) Uani 1 1 d . . .
Rh1 Rh 0.53730(4) 0.58752(4) 0.22834(3) 0.02307(10) Uani 1 1 d . . .
Cl1 Cl -0.10668(14) -0.22153(13) 0.01193(8) 0.0268(3) Uani 1 1 d . . .
Cl2 Cl 0.63025(19) 0.53782(19) 0.36087(10) 0.0457(4) Uani 1 1 d . . .
P1 P 0.16165(13) 0.08071(12) 0.26572(8) 0.0173(2) Uani 1 1 d . . .
N1 N 0.6096(5) 0.4277(4) 0.1507(3) 0.0209(8) Uani 1 1 d . . .
C1 C 0.1576(6) -0.0060(5) 0.3599(3) 0.0204(10) Uani 1 1 d . . .
C2 C 0.2869(6) 0.0192(6) 0.4178(4) 0.0274(11) Uani 1 1 d . . .
H2 H 0.3819 0.0862 0.4103 0.033 Uiso 1 1 calc R . .
C3 C 0.2759(7) -0.0547(6) 0.4871(4) 0.0317(12) Uani 1 1 d . . .
H3 H 0.3643 -0.0395 0.5258 0.038 Uiso 1 1 calc R . .
C4 C 0.1362(7) -0.1499(6) 0.4996(4) 0.0303(12) Uani 1 1 d . . .
H4 H 0.1295 -0.1994 0.5469 0.036 Uiso 1 1 calc R . .
C5 C 0.0066(6) -0.1735(5) 0.4435(4) 0.0278(11) Uani 1 1 d . . .
H5 H -0.0892 -0.2372 0.4532 0.033 Uiso 1 1 calc R . .
C6 C 0.0169(6) -0.1034(5) 0.3724(3) 0.0230(10) Uani 1 1 d . . .
H6 H -0.0711 -0.1216 0.3326 0.028 Uiso 1 1 calc R . .
C11 C 0.0948(6) 0.2295(5) 0.3058(3) 0.0200(10) Uani 1 1 d . . .
C12 C 0.1785(6) 0.3389(5) 0.3769(3) 0.0251(11) Uani 1 1 d . . .
H12 H 0.2704 0.3362 0.4043 0.030 Uiso 1 1 calc R . .
C13 C 0.1260(6) 0.4518(5) 0.4073(4) 0.0300(12) Uani 1 1 d . . .
H13 H 0.1831 0.5277 0.4549 0.036 Uiso 1 1 calc R . .
C14 C -0.0117(7) 0.4536(6) 0.3676(4) 0.0308(12) Uani 1 1 d . . .
H14 H -0.0485 0.5299 0.3891 0.037 Uiso 1 1 calc R . .
C15 C -0.0935(7) 0.3449(6) 0.2975(4) 0.0308(12) Uani 1 1 d . . .
H15 H -0.1869 0.3463 0.2711 0.037 Uiso 1 1 calc R . .
C16 C -0.0395(6) 0.2333(5) 0.2653(3) 0.0240(10) Uani 1 1 d . . .
H16 H -0.0943 0.1599 0.2158 0.029 Uiso 1 1 calc R . .
C17 C 0.3632(5) 0.1603(5) 0.2464(3) 0.0195(10) Uani 1 1 d . . .
H17A H 0.4201 0.2244 0.3029 0.023 Uiso 1 1 calc R . .
H17B H 0.4104 0.0857 0.2280 0.023 Uiso 1 1 calc R . .
C18 C 0.3725(5) 0.2437(5) 0.1709(3) 0.0224(10) Uani 1 1 d . . .
H18A H 0.2973 0.1847 0.1196 0.027 Uiso 1 1 calc R . .
H18B H 0.3442 0.3290 0.1945 0.027 Uiso 1 1 calc R . .
C19 C 0.5298(5) 0.2874(5) 0.1374(3) 0.0202(10) Uani 1 1 d . . .
C20 C 0.5899(6) 0.1864(5) 0.0925(3) 0.0248(11) Uani 1 1 d . . .
H20 H 0.5317 0.0891 0.0835 0.030 Uiso 1 1 calc R . .
C21 C 0.7340(6) 0.2270(6) 0.0610(4) 0.0279(11) Uani 1 1 d . . .
H21 H 0.7765 0.1587 0.0309 0.034 Uiso 1 1 calc R . .
C22 C 0.8156(6) 0.3709(6) 0.0743(3) 0.0270(11) Uani 1 1 d . . .
H22 H 0.9149 0.4022 0.0534 0.032 Uiso 1 1 calc R . .
C23 C 0.7502(6) 0.4668(5) 0.1183(3) 0.0252(11) Uani 1 1 d . . .
H23 H 0.8059 0.5646 0.1263 0.030 Uiso 1 1 calc R . .
C24 C 0.5612(7) 0.7950(6) 0.3000(4) 0.0352(13) Uani 1 1 d . . .
H24 H 0.6371 0.7893 0.3407 0.042 Uiso 1 1 calc R . .
C25 C 0.4113(7) 0.7106(6) 0.3040(4) 0.0325(12) Uani 1 1 d . . .
H25 H 0.3933 0.6492 0.3449 0.039 Uiso 1 1 calc R . .
C26 C 0.2735(6) 0.7097(6) 0.2470(4) 0.0342(13) Uani 1 1 d . . .
H26A H 0.1832 0.6952 0.2832 0.041 Uiso 1 1 calc R . .
H26B H 0.2955 0.8023 0.2304 0.041 Uiso 1 1 calc R . .
C27 C 0.2363(6) 0.5941(6) 0.1614(4) 0.0295(12) Uani 1 1 d . . .
H27A H 0.1688 0.5053 0.1753 0.035 Uiso 1 1 calc R . .
H27B H 0.1789 0.6196 0.1157 0.035 Uiso 1 1 calc R . .
C28 C 0.3765(6) 0.5692(5) 0.1214(3) 0.0253(11) Uani 1 1 d . . .
H28 H 0.3710 0.4739 0.0993 0.030 Uiso 1 1 calc R . .
C29 C 0.5144(6) 0.6740(6) 0.1138(4) 0.0278(11) Uani 1 1 d . . .
H29 H 0.5959 0.6437 0.0896 0.033 Uiso 1 1 calc R . .
C30 C 0.5442(6) 0.8310(6) 0.1408(4) 0.0330(13) Uani 1 1 d . . .
H30A H 0.4459 0.8493 0.1346 0.040 Uiso 1 1 calc R . .
H30B H 0.6131 0.8777 0.0986 0.040 Uiso 1 1 calc R . .
C31 C 0.6161(7) 0.8959(6) 0.2370(5) 0.0382(14) Uani 1 1 d . . .
H31A H 0.5902 0.9826 0.2600 0.046 Uiso 1 1 calc R . .
H31B H 0.7292 0.9231 0.2368 0.046 Uiso 1 1 calc R . .
O1 O 0.5433(10) 0.3219(9) 0.4726(6) 0.121(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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
O O 0.0106 0.0060 '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
P1 Au1 Cl1 178.37(5) . . ?
N1 Rh1 C28 91.34(18) . . ?
N1 Rh1 C24 156.0(2) . . ?
C28 Rh1 C24 98.9(2) . . ?
N1 Rh1 C29 92.67(19) . . ?
C28 Rh1 C29 38.4(2) . . ?
C24 Rh1 C29 82.4(2) . . ?
N1 Rh1 C25 166.19(19) . . ?
C28 Rh1 C25 82.2(2) . . ?
C24 Rh1 C25 37.8(2) . . ?
C29 Rh1 C25 89.8(2) . . ?
N1 Rh1 Cl2 88.31(12) . . ?
C28 Rh1 Cl2 157.10(15) . . ?
C24 Rh1 Cl2 90.41(18) . . ?
C29 Rh1 Cl2 164.44(15) . . ?
C25 Rh1 Cl2 92.90(17) . . ?
C11 P1 C1 106.6(2) . . ?
C11 P1 C17 104.8(2) . . ?
C1 P1 C17 107.4(2) . . ?
C11 P1 Au1 113.40(17) . . ?
C1 P1 Au1 112.37(16) . . ?
C17 P1 Au1 111.81(17) . . ?
C23 N1 C19 118.1(4) . . ?
C23 N1 Rh1 117.7(3) . . ?
C19 N1 Rh1 124.0(3) . . ?
C2 C1 C6 119.9(5) . . ?
C2 C1 P1 122.9(4) . . ?
C6 C1 P1 117.2(4) . . ?
C1 C2 C3 119.6(5) . . ?
C4 C3 C2 120.2(5) . . ?
C5 C4 C3 120.5(5) . . ?
C4 C5 C6 119.9(5) . . ?
C5 C6 C1 119.9(5) . . ?
C16 C11 C12 120.5(5) . . ?
C16 C11 P1 119.7(4) . . ?
C12 C11 P1 119.8(4) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C13 C14 119.9(5) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 120.1(5) . . ?
C11 C16 C15 119.9(5) . . ?
C18 C17 P1 109.1(3) . . ?
C19 C18 C17 112.5(4) . . ?
N1 C19 C20 121.4(4) . . ?
N1 C19 C18 118.2(4) . . ?
C20 C19 C18 120.4(4) . . ?
C21 C20 C19 120.2(5) . . ?
C20 C21 C22 118.4(5) . . ?
C23 C22 C21 119.1(5) . . ?
N1 C23 C22 122.8(5) . . ?
C25 C24 C31 126.4(6) . . ?
C25 C24 Rh1 72.2(3) . . ?
C31 C24 Rh1 108.8(4) . . ?
C24 C25 C26 124.4(6) . . ?
C24 C25 Rh1 69.9(3) . . ?
C26 C25 Rh1 111.8(4) . . ?
C27 C26 C25 111.5(4) . . ?
C28 C27 C26 113.4(4) . . ?
C29 C28 C27 125.8(5) . . ?
C29 C28 Rh1 71.4(3) . . ?
C27 C28 Rh1 108.7(4) . . ?
C28 C29 C30 125.4(5) . . ?
C28 C29 Rh1 70.1(3) . . ?
C30 C29 Rh1 111.6(4) . . ?
C29 C30 C31 113.4(5) . . ?
C30 C31 C24 112.1(5) . . ?
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
Au1 P1 2.2393(16) . ?
Au1 Cl1 2.2913(16) . ?
Rh1 N1 2.108(4) . ?
Rh1 C28 2.121(5) . ?
Rh1 C24 2.123(5) . ?
Rh1 C29 2.138(5) . ?
Rh1 C25 2.152(5) . ?
Rh1 Cl2 2.3809(17) . ?
P1 C11 1.819(5) . ?
P1 C1 1.821(5) . ?
P1 C17 1.829(5) . ?
N1 C23 1.359(6) . ?
N1 C19 1.362(6) . ?
C1 C2 1.394(7) . ?
C1 C6 1.404(7) . ?
C2 C3 1.399(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.385(8) . ?
C5 C6 1.397(7) . ?
C11 C16 1.391(7) . ?
C11 C12 1.396(7) . ?
C12 C13 1.390(7) . ?
C13 C14 1.405(8) . ?
C14 C15 1.378(8) . ?
C15 C16 1.392(7) . ?
C17 C18 1.547(6) . ?
C18 C19 1.502(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.382(7) . ?
C21 C22 1.396(8) . ?
C22 C23 1.377(8) . ?
C24 C25 1.387(8) . ?
C24 C31 1.521(9) . ?
C25 C26 1.524(8) . ?
C26 C27 1.519(8) . ?
C27 C28 1.506(8) . ?
C28 C29 1.402(7) . ?
C29 C30 1.510(7) . ?
C30 C31 1.518(9) . ?
