#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316314.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_4316314
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                 117.1805(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7152(3)
_cell_length_b                   9.0411(1)
_cell_length_c                   14.9843(2)
_cell_measurement_temperature    144(2)
_cell_volume                     2978.54(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      144(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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51418
_diffrn_reflns_theta_full        32.07
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku rotating anode Ultrax18'
_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_T_max  0.26908
_exptl_absorpt_correction_T_min  0.19457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON-MULABS was used (A.L.Spek, 2008)'
_exptl_crystal_colour            'fluorescent blue'
_exptl_crystal_density_diffrn    1.688
_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         2.542
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0172
_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)+(0.0271P)²+2.6940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                5178
_reflns_number_total             5201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_5.cif
_cod_data_source_block           144Kon
_cod_original_cell_volume        2978.54(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316314
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 0.12793(6) 0.7500 0.02807(11) Uani 1 2 d S . .
Au1 Au 0.0000 0.407381(7) 0.7500 0.01439(3) Uani 1 2 d S . .
P1 P 0.095270(15) 0.50950(4) 0.79666(3) 0.01422(6) Uani 1 1 d . . .
C11 C 0.09120(6) 0.64258(15) 0.70263(10) 0.0161(2) Uani 1 1 d . . .
C12 C 0.08760(8) 0.79447(16) 0.71537(12) 0.0212(3) Uani 1 1 d . . .
H12 H 0.0929(11) 0.830(3) 0.7803(19) 0.025 Uiso 1 1 d . . .
C13 C 0.07556(9) 0.89117(18) 0.63566(14) 0.0247(3) Uani 1 1 d . . .
H13 H 0.0694(11) 1.001(3) 0.6416(19) 0.030 Uiso 1 1 d . . .
C14 C 0.06753(8) 0.83710(19) 0.54358(12) 0.0242(3) Uani 1 1 d . . .
H14 H 0.0584(15) 0.906(2) 0.488(2) 0.029 Uiso 1 1 d . . .
C15 C 0.07144(9) 0.6858(2) 0.53115(12) 0.0261(3) Uani 1 1 d . . .
H15 H 0.0655(12) 0.649(3) 0.467(2) 0.031 Uiso 1 1 d . . .
C16 C 0.08290(9) 0.58882(16) 0.60965(14) 0.0233(3) Uani 1 1 d . . .
H16 H 0.0853(11) 0.479(3) 0.6014(19) 0.028 Uiso 1 1 d . . .
C21 C 0.12093(7) 0.61700(15) 0.91152(11) 0.0158(2) Uani 1 1 d . . .
C22 C 0.18222(7) 0.62864(19) 0.98145(12) 0.0207(2) Uani 1 1 d . . .
H22 H 0.2129(13) 0.581(2) 0.970(2) 0.025 Uiso 1 1 d . . .
C23 C 0.19946(7) 0.71161(19) 1.06838(12) 0.0242(3) Uani 1 1 d . . .
H23 H 0.2410(12) 0.718(3) 1.118(2) 0.029 Uiso 1 1 d . . .
C24 C 0.15594(8) 0.78575(18) 1.08592(12) 0.0233(3) Uani 1 1 d . . .
H24 H 0.1673(12) 0.842(3) 1.145(2) 0.028 Uiso 1 1 d . . .
C25 C 0.09501(8) 0.77608(17) 1.01630(13) 0.0231(3) Uani 1 1 d . . .
H25 H 0.0650(12) 0.824(3) 1.027(2) 0.028 Uiso 1 1 d . . .
C26 C 0.07748(7) 0.69123(17) 0.92994(12) 0.0203(2) Uani 1 1 d . . .
H26 H 0.0358(11) 0.682(3) 0.8867(18) 0.024 Uiso 1 1 d . . .
C31 C 0.15827(7) 0.38710(16) 0.81788(12) 0.0171(2) Uani 1 1 d . . .
C32 C 0.15492(7) 0.24165(17) 0.84615(13) 0.0213(3) Uani 1 1 d . . .
H32 H 0.1214(12) 0.206(3) 0.8487(19) 0.026 Uiso 1 1 d . . .
C33 C 0.20391(8) 0.14592(18) 0.87018(14) 0.0264(3) Uani 1 1 d . . .
H33 H 0.2020(12) 0.046(3) 0.895(2) 0.032 Uiso 1 1 d . . .
C34 C 0.25601(7) 0.1950(2) 0.86634(14) 0.0267(3) Uani 1 1 d . . .
H34 H 0.2924(13) 0.130(3) 0.884(2) 0.032 Uiso 1 1 d . . .
C35 C 0.25908(7) 0.3388(2) 0.83667(13) 0.0250(3) Uani 1 1 d . . .
H35 H 0.2933(13) 0.372(3) 0.831(2) 0.030 Uiso 1 1 d . . .
C36 C 0.21037(7) 0.43540(19) 0.81211(13) 0.0211(3) Uani 1 1 d . . .
H36 H 0.2115(11) 0.534(3) 0.7905(19) 0.025 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 133.095(17) 2_556 . ?
P1 Au1 Cl1 113.452(9) 2_556 . ?
P1 Au1 Cl1 113.452(8) . . ?
C31 P1 C21 105.03(7) . . ?
C31 P1 C11 106.15(7) . . ?
C21 P1 C11 104.55(7) . . ?
C31 P1 Au1 118.77(5) . . ?
C21 P1 Au1 111.40(5) . . ?
C11 P1 Au1 109.89(5) . . ?
C12 C11 C16 119.25(13) . . ?
C12 C11 P1 121.96(11) . . ?
C16 C11 P1 118.17(11) . . ?
C11 C12 C13 120.05(14) . . ?
C11 C12 H12 118.2(15) . . ?
C13 C12 H12 121.7(15) . . ?
C14 C13 C12 120.42(15) . . ?
C14 C13 H13 118.2(15) . . ?
C12 C13 H13 121.2(15) . . ?
C13 C14 C15 119.47(15) . . ?
C13 C14 H14 119.5(16) . . ?
C15 C14 H14 121.0(16) . . ?
C16 C15 C14 120.51(15) . . ?
C16 C15 H15 120.3(17) . . ?
C14 C15 H15 119.2(17) . . ?
C15 C16 C11 120.31(14) . . ?
C15 C16 H16 121.3(15) . . ?
C11 C16 H16 118.4(15) . . ?
C26 C21 C22 118.91(14) . . ?
C26 C21 P1 118.44(11) . . ?
C22 C21 P1 122.64(11) . . ?
C23 C22 C21 120.42(14) . . ?
C23 C22 H22 118.9(18) . . ?
C21 C22 H22 120.7(18) . . ?
C24 C23 C22 120.30(15) . . ?
C24 C23 H23 118.4(16) . . ?
C22 C23 H23 121.3(16) . . ?
C25 C24 C23 119.65(14) . . ?
C25 C24 H24 119.5(16) . . ?
C23 C24 H24 120.8(16) . . ?
C24 C25 C26 120.20(15) . . ?
C24 C25 H25 121.1(17) . . ?
C26 C25 H25 118.7(17) . . ?
C25 C26 C21 120.50(14) . . ?
C25 C26 H26 118.0(15) . . ?
C21 C26 H26 121.4(15) . . ?
C32 C31 C36 119.78(14) . . ?
C32 C31 P1 117.54(11) . . ?
C36 C31 P1 122.59(12) . . ?
C33 C32 C31 119.88(15) . . ?
C33 C32 H32 118.1(16) . . ?
C31 C32 H32 122.0(15) . . ?
C34 C33 C32 120.20(15) . . ?
C34 C33 H33 121.1(16) . . ?
C32 C33 H33 118.5(16) . . ?
C35 C34 C33 120.05(14) . . ?
C35 C34 H34 117.5(16) . . ?
C33 C34 H34 122.4(16) . . ?
C34 C35 C36 120.30(15) . . ?
C34 C35 H35 120.6(17) . . ?
C36 C35 H35 119.0(17) . . ?
C35 C36 C31 119.77(15) . . ?
C35 C36 H36 121.2(15) . . ?
C31 C36 H36 119.0(15) . . ?
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 2.5266(6) . ?
Au1 P1 2.3198(3) 2_556 ?
Au1 P1 2.3198(3) . ?
P1 C31 1.8159(15) . ?
P1 C21 1.8199(15) . ?
P1 C11 1.8204(14) . ?
C11 C12 1.395(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.398(2) . ?
C12 H12 0.97(3) . ?
C13 C14 1.390(3) . ?
C13 H13 1.02(3) . ?
C14 C15 1.390(2) . ?
C14 H14 0.98(3) . ?
C15 C16 1.388(2) . ?
C15 H15 0.96(3) . ?
C16 H16 1.01(3) . ?
C21 C26 1.396(2) . ?
C21 C22 1.398(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.95(3) . ?
C23 C24 1.391(2) . ?
C23 H23 0.95(3) . ?
C24 C25 1.389(2) . ?
C24 H24 0.95(3) . ?
C25 C26 1.392(2) . ?
C25 H25 0.93(3) . ?
C26 H26 0.94(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.399(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.90(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.98(3) . ?
C34 C35 1.387(3) . ?
C34 H34 1.01(3) . ?
C35 C36 1.394(2) . ?
C35 H35 0.94(3) . ?
C36 H36 0.95(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 0.90(3) 2.76(3) 3.5712(16) 149(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 -174.88(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.12(6) . . . . ?
P1 Au1 P1 C21 62.92(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -117.08(5) . . . . ?
P1 Au1 P1 C11 -52.46(5) 2_556 . . . ?
Cl1 Au1 P1 C11 127.54(5) . . . . ?
C31 P1 C11 C12 -130.75(13) . . . . ?
C21 P1 C11 C12 -20.01(14) . . . . ?
Au1 P1 C11 C12 99.64(12) . . . . ?
C31 P1 C11 C16 58.33(14) . . . . ?
C21 P1 C11 C16 169.07(13) . . . . ?
Au1 P1 C11 C16 -71.28(13) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
P1 C11 C12 C13 -170.56(13) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
P1 C11 C16 C15 171.41(14) . . . . ?
C31 P1 C21 C26 -162.50(12) . . . . ?
C11 P1 C21 C26 85.96(13) . . . . ?
Au1 P1 C21 C26 -32.67(13) . . . . ?
C31 P1 C21 C22 17.83(15) . . . . ?
C11 P1 C21 C22 -93.71(14) . . . . ?
Au1 P1 C21 C22 147.65(12) . . . . ?
C26 C21 C22 C23 0.7(2) . . . . ?
P1 C21 C22 C23 -179.67(13) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C21 -1.1(2) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
P1 C21 C26 C25 -179.34(12) . . . . ?
C21 P1 C31 C32 99.39(13) . . . . ?
C11 P1 C31 C32 -150.22(12) . . . . ?
Au1 P1 C31 C32 -25.95(15) . . . . ?
C21 P1 C31 C36 -77.16(15) . . . . ?
C11 P1 C31 C36 33.24(15) . . . . ?
Au1 P1 C31 C36 157.51(12) . . . . ?
C36 C31 C32 C33 1.1(2) . . . . ?
P1 C31 C32 C33 -175.54(13) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 -1.3(2) . . . . ?
P1 C31 C36 C35 175.12(13) . . . . ?
