#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316315.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_4316315
loop_
_publ_author_name
'Manabu Hoshino'
'Hidehiro Uekusa'
'Satoshi Ishii'
'Takuhiro Otsuka'
'Youkoh Kaizu'
'Yoshiki, Ozawa'
'Koshiro Toriumi'
_publ_contact_author_address
;
 Department of Chemistry and Materials Science
 Tokyo Institute of Technology
 Ookayama
 Tokyo
 Japan
;
_publ_contact_author_email       uekusa@cms.titech.ac.jp
_publ_contact_author_fax         '+81 3 5734 3529'
_publ_contact_author_name        'Hidehiro Uekusa'
_publ_contact_author_phone       '+81 3 5734 3529'
_publ_section_title
;
 Polymorphic Crystal Approach to Changing the Emission of [AuCl(PPh3)2],
 Analyzed by Direct Observation of the Photoexcited Structures by X-ray
 Photocrystallography
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7257
_journal_page_last               7265
_journal_paper_doi               10.1021/ic901261u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C36 H30 Au Cl P2'
_chemical_formula_weight         756.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.1342(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6707(3)
_cell_length_b                   9.0393(1)
_cell_length_c                   14.9426(2)
_cell_measurement_temperature    104(2)
_cell_volume                     2965.54(7)
_computing_cell_refinement       'HKL Research, Inc. HKL-2000'
_computing_data_collection       'Rigaku RAPID AUTO'
_computing_data_reduction        'HKL Research, Inc. HKL-2000'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51279
_diffrn_reflns_theta_full        32.09
_diffrn_reflns_theta_max         32.09
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku rotating anode Ultrax18'
_exptl_absorpt_coefficient_mu    5.184
_exptl_absorpt_correction_T_max  0.26720
_exptl_absorpt_correction_T_min  0.19249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON-MULABS was used (A.L.Spek, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0242P)²+3.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                5172
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_6.cif
_cod_data_source_block           104Koff
_cod_original_cell_volume        2965.54(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0000 0.12832(6) 0.7500 0.02114(9) Uani 1 2 d S . .
Au1 Au 0.0000 0.408008(7) 0.7500 0.01091(3) Uani 1 2 d S . .
P1 P 0.095475(15) 0.50991(4) 0.79703(3) 0.01105(6) Uani 1 1 d . . .
C11 C 0.09156(6) 0.64369(15) 0.70308(10) 0.0125(2) Uani 1 1 d . . .
C12 C 0.08738(7) 0.79552(16) 0.71584(11) 0.0163(2) Uani 1 1 d . . .
H12 H 0.0924(11) 0.829(3) 0.7797(18) 0.020 Uiso 1 1 d . . .
C13 C 0.07530(8) 0.89227(16) 0.63618(13) 0.0190(3) Uani 1 1 d . . .
H13 H 0.0695(11) 0.998(3) 0.6425(19) 0.023 Uiso 1 1 d . . .
C14 C 0.06749(7) 0.83874(17) 0.54373(12) 0.0186(3) Uani 1 1 d . . .
H14 H 0.0583(13) 0.905(2) 0.490(2) 0.022 Uiso 1 1 d . . .
C15 C 0.07193(8) 0.68756(18) 0.53124(12) 0.0200(3) Uani 1 1 d . . .
H15 H 0.0665(11) 0.649(3) 0.468(2) 0.024 Uiso 1 1 d . . .
C16 C 0.08356(8) 0.59002(15) 0.60988(13) 0.0181(3) Uani 1 1 d . . .
H16 H 0.0864(11) 0.479(3) 0.6024(18) 0.022 Uiso 1 1 d . . .
C21 C 0.12104(6) 0.61704(15) 0.91232(10) 0.0122(2) Uani 1 1 d . . .
C22 C 0.18246(6) 0.62914(17) 0.98210(11) 0.0164(2) Uani 1 1 d . . .
H22 H 0.2131(13) 0.582(2) 0.970(2) 0.020 Uiso 1 1 d . . .
C23 C 0.19968(7) 0.71212(18) 1.06939(12) 0.0187(3) Uani 1 1 d . . .
H23 H 0.2417(12) 0.718(3) 1.119(2) 0.022 Uiso 1 1 d . . .
C24 C 0.15610(7) 0.78554(16) 1.08737(11) 0.0177(2) Uani 1 1 d . . .
H24 H 0.1675(11) 0.841(3) 1.1469(18) 0.021 Uiso 1 1 d . . .
C25 C 0.09494(7) 0.77555(16) 1.01760(12) 0.0177(2) Uani 1 1 d . . .
H25 H 0.0643(11) 0.821(3) 1.0279(19) 0.021 Uiso 1 1 d . . .
C26 C 0.07737(6) 0.69057(16) 0.93105(11) 0.0157(2) Uani 1 1 d . . .
H26 H 0.0369(11) 0.682(3) 0.8890(18) 0.019 Uiso 1 1 d . . .
C31 C 0.15850(6) 0.38740(15) 0.81825(11) 0.0132(2) Uani 1 1 d . . .
C32 C 0.15500(7) 0.24173(16) 0.84626(12) 0.0163(2) Uani 1 1 d . . .
H32 H 0.1207(11) 0.207(3) 0.8469(18) 0.020 Uiso 1 1 d . . .
C33 C 0.20402(7) 0.14577(17) 0.87056(12) 0.0199(3) Uani 1 1 d . . .
H33 H 0.2021(12) 0.048(3) 0.895(2) 0.024 Uiso 1 1 d . . .
C34 C 0.25637(7) 0.19462(18) 0.86686(12) 0.0204(3) Uani 1 1 d . . .
H34 H 0.2925(12) 0.126(3) 0.885(2) 0.024 Uiso 1 1 d . . .
C35 C 0.25965(7) 0.33890(18) 0.83717(12) 0.0190(3) Uani 1 1 d . . .
H35 H 0.2946(12) 0.372(3) 0.832(2) 0.023 Uiso 1 1 d . . .
C36 C 0.21083(7) 0.43543(17) 0.81249(12) 0.0162(2) Uani 1 1 d . . .
H36 H 0.2119(11) 0.537(3) 0.7902(18) 0.019 Uiso 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 P1 133.207(17) . 2_556 ?
P1 Au1 Cl1 113.396(8) . . ?
P1 Au1 Cl1 113.396(8) 2_556 . ?
C31 P1 C21 105.06(7) . . ?
C31 P1 C11 106.24(6) . . ?
C21 P1 C11 104.47(6) . . ?
C31 P1 Au1 118.77(5) . . ?
C21 P1 Au1 111.33(5) . . ?
C11 P1 Au1 109.91(4) . . ?
C12 C11 C16 119.38(12) . . ?
C12 C11 P1 121.91(10) . . ?
C16 C11 P1 118.04(10) . . ?
C13 C12 C11 120.00(14) . . ?
C13 C12 H12 122.5(15) . . ?
C11 C12 H12 117.5(15) . . ?
C14 C13 C12 120.52(14) . . ?
C14 C13 H13 118.4(15) . . ?
C12 C13 H13 121.0(15) . . ?
C15 C14 C13 119.42(14) . . ?
C15 C14 H14 120.6(15) . . ?
C13 C14 H14 119.9(15) . . ?
C16 C15 C14 120.57(14) . . ?
C16 C15 H15 119.1(16) . . ?
C14 C15 H15 120.3(16) . . ?
C15 C16 C11 120.11(13) . . ?
C15 C16 H16 122.1(14) . . ?
C11 C16 H16 117.7(14) . . ?
C22 C21 C26 119.05(13) . . ?
C22 C21 P1 122.51(11) . . ?
C26 C21 P1 118.44(10) . . ?
C23 C22 C21 120.30(14) . . ?
C23 C22 H22 119.3(17) . . ?
C21 C22 H22 120.4(17) . . ?
C24 C23 C22 120.39(14) . . ?
C24 C23 H23 118.8(15) . . ?
C22 C23 H23 120.8(15) . . ?
C23 C24 C25 119.61(14) . . ?
C23 C24 H24 120.8(15) . . ?
C25 C24 H24 119.6(15) . . ?
C24 C25 C26 120.22(14) . . ?
C24 C25 H25 122.1(16) . . ?
C26 C25 H25 117.6(16) . . ?
C25 C26 C21 120.40(13) . . ?
C25 C26 H26 118.0(15) . . ?
C21 C26 H26 121.6(15) . . ?
C32 C31 C36 119.68(13) . . ?
C32 C31 P1 117.56(11) . . ?
C36 C31 P1 122.68(11) . . ?
C33 C32 C31 119.99(14) . . ?
C33 C32 H32 119.0(15) . . ?
C31 C32 H32 121.0(15) . . ?
C34 C33 C32 120.20(14) . . ?
C34 C33 H33 120.8(15) . . ?
C32 C33 H33 118.8(15) . . ?
C33 C34 C35 120.05(13) . . ?
C33 C34 H34 120.9(15) . . ?
C35 C34 H34 119.0(15) . . ?
C34 C35 C36 120.13(14) . . ?
C34 C35 H35 120.3(16) . . ?
C36 C35 H35 119.5(16) . . ?
C35 C36 C31 119.93(14) . . ?
C35 C36 H36 121.4(14) . . ?
C31 C36 H36 118.7(14) . . ?
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
Cl1 Au1 2.5282(5) . ?
Au1 P1 2.3196(3) . ?
Au1 P1 2.3196(3) 2_556 ?
P1 C31 1.8151(14) . ?
P1 C21 1.8200(14) . ?
P1 C11 1.8218(14) . ?
C11 C12 1.3959(19) . ?
C11 C16 1.401(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.95(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.98(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.95(3) . ?
C15 C16 1.390(2) . ?
C15 H15 0.96(3) . ?
C16 H16 1.02(3) . ?
C21 C22 1.3979(19) . ?
C21 C26 1.3984(19) . ?
C22 C23 1.392(2) . ?
C22 H22 0.96(3) . ?
C23 C24 1.390(2) . ?
C23 H23 0.96(3) . ?
C24 C25 1.392(2) . ?
C24 H24 0.95(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.93(2) . ?
C26 H26 0.91(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.91(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.97(3) . ?
C34 C35 1.392(2) . ?
C34 H34 1.02(3) . ?
C35 C36 1.394(2) . ?
C35 H35 0.95(3) . ?
C36 H36 0.98(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C32 H32 Cl1 0.91(2) 2.75(2) 3.5673(15) 151(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Au1 P1 C31 -174.79(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.21(6) . . . . ?
P1 Au1 P1 C21 63.04(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -116.96(5) . . . . ?
P1 Au1 P1 C11 -52.23(5) 2_556 . . . ?
Cl1 Au1 P1 C11 127.77(5) . . . . ?
C31 P1 C11 C12 -131.39(12) . . . . ?
C21 P1 C11 C12 -20.62(13) . . . . ?
Au1 P1 C11 C12 98.92(11) . . . . ?
C31 P1 C11 C16 58.09(13) . . . . ?
C21 P1 C11 C16 168.86(12) . . . . ?
Au1 P1 C11 C16 -71.60(12) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
P1 C11 C12 C13 -170.36(12) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.4(2) . . . . ?
P1 C11 C16 C15 171.14(13) . . . . ?
C31 P1 C21 C22 18.33(14) . . . . ?
C11 P1 C21 C22 -93.30(13) . . . . ?
Au1 P1 C21 C22 148.13(11) . . . . ?
C31 P1 C21 C26 -162.09(11) . . . . ?
C11 P1 C21 C26 86.28(12) . . . . ?
Au1 P1 C21 C26 -32.30(12) . . . . ?
C26 C21 C22 C23 0.6(2) . . . . ?
P1 C21 C22 C23 -179.79(12) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 1.0(2) . . . . ?
C24 C25 C26 C21 -1.4(2) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
P1 C21 C26 C25 -179.08(12) . . . . ?
C21 P1 C31 C32 99.41(12) . . . . ?
C11 P1 C31 C32 -150.22(12) . . . . ?
Au1 P1 C31 C32 -25.85(14) . . . . ?
C21 P1 C31 C36 -77.33(14) . . . . ?
C11 P1 C31 C36 33.04(14) . . . . ?
Au1 P1 C31 C36 157.41(11) . . . . ?
C36 C31 C32 C33 1.5(2) . . . . ?
P1 C31 C32 C33 -175.38(12) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C31 0.4(2) . . . . ?
C32 C31 C36 C35 -1.6(2) . . . . ?
P1 C31 C36 C35 175.05(12) . . . . ?
