#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316312.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_4316312
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                 117.2489(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7774(3)
_cell_length_b                   9.0437(1)
_cell_length_c                   15.0307(3)
_cell_measurement_temperature    182(2)
_cell_volume                     2994.30(8)
_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      182(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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            51377
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku rotating anode Ultrax18'
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  0.27092
_exptl_absorpt_correction_T_min  0.19535
_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    1.679
_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         2.276
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_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)+(0.0259P)²+2.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                5202
_reflns_number_total             5242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_3.cif
_cod_data_source_block           182Kon
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316312
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 0.12744(6) 0.7500 0.03598(13) Uani 1 2 d S . .
Au1 Au 0.0000 0.406716(7) 0.7500 0.01826(3) Uani 1 2 d S . .
P1 P 0.095037(15) 0.50900(4) 0.79623(3) 0.01787(6) Uani 1 1 d . . .
C11 C 0.09091(6) 0.64167(16) 0.70216(10) 0.0200(2) Uani 1 1 d . . .
C12 C 0.08770(8) 0.79353(17) 0.71452(12) 0.0265(3) Uani 1 1 d . . .
H12 H 0.0932(11) 0.828(3) 0.7777(19) 0.032 Uiso 1 1 d . . .
C13 C 0.07585(10) 0.88973(19) 0.63491(15) 0.0316(3) Uani 1 1 d . . .
H13 H 0.0708(12) 1.001(3) 0.643(2) 0.038 Uiso 1 1 d . . .
C14 C 0.06767(8) 0.8351(2) 0.54360(13) 0.0307(3) Uani 1 1 d . . .
H14 H 0.0592(15) 0.902(2) 0.487(3) 0.037 Uiso 1 1 d . . .
C15 C 0.07101(9) 0.6839(2) 0.53115(13) 0.0334(3) Uani 1 1 d . . .
H15 H 0.0649(13) 0.648(3) 0.469(2) 0.040 Uiso 1 1 d . . .
C16 C 0.08223(10) 0.58724(17) 0.60953(14) 0.0294(3) Uani 1 1 d . . .
H16 H 0.0847(12) 0.478(3) 0.6016(19) 0.035 Uiso 1 1 d . . .
C21 C 0.12069(7) 0.61699(16) 0.91071(11) 0.0196(2) Uani 1 1 d . . .
C22 C 0.18183(7) 0.6279(2) 0.98063(12) 0.0258(3) Uani 1 1 d . . .
H22 H 0.2128(13) 0.578(2) 0.972(2) 0.031 Uiso 1 1 d . . .
C23 C 0.19903(8) 0.7110(2) 1.06739(13) 0.0313(3) Uani 1 1 d . . .
H23 H 0.2410(13) 0.717(3) 1.118(2) 0.038 Uiso 1 1 d . . .
C24 C 0.15570(8) 0.78570(19) 1.08448(13) 0.0294(3) Uani 1 1 d . . .
H24 H 0.1677(12) 0.843(3) 1.144(2) 0.035 Uiso 1 1 d . . .
C25 C 0.09510(8) 0.77650(18) 1.01484(14) 0.0295(3) Uani 1 1 d . . .
H25 H 0.0660(12) 0.824(3) 1.024(2) 0.035 Uiso 1 1 d . . .
C26 C 0.07753(7) 0.69183(18) 0.92881(12) 0.0255(3) Uani 1 1 d . . .
H26 H 0.0360(11) 0.680(3) 0.8865(19) 0.031 Uiso 1 1 d . . .
C31 C 0.15791(7) 0.38691(16) 0.81738(12) 0.0215(2) Uani 1 1 d . . .
C32 C 0.15482(7) 0.24146(17) 0.84585(13) 0.0267(3) Uani 1 1 d . . .
H32 H 0.1209(12) 0.208(3) 0.849(2) 0.032 Uiso 1 1 d . . .
C33 C 0.20377(8) 0.1460(2) 0.86971(15) 0.0332(3) Uani 1 1 d . . .
H33 H 0.2023(13) 0.046(3) 0.898(2) 0.040 Uiso 1 1 d . . .
C34 C 0.25554(8) 0.1954(2) 0.86565(15) 0.0343(3) Uani 1 1 d . . .
H34 H 0.2932(13) 0.131(3) 0.883(2) 0.041 Uiso 1 1 d . . .
C35 C 0.25851(7) 0.3388(2) 0.83610(14) 0.0319(3) Uani 1 1 d . . .
H35 H 0.2934(13) 0.375(3) 0.831(2) 0.038 Uiso 1 1 d . . .
C36 C 0.20978(7) 0.4353(2) 0.81153(13) 0.0263(3) Uani 1 1 d . . .
H36 H 0.2109(11) 0.535(3) 0.7898(19) 0.032 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 133.016(17) . 2_556 ?
P1 Au1 Cl1 113.492(9) . . ?
P1 Au1 Cl1 113.492(9) 2_556 . ?
C31 P1 C11 105.99(7) . . ?
C31 P1 C21 105.10(7) . . ?
C11 P1 C21 104.57(7) . . ?
C31 P1 Au1 118.81(5) . . ?
C11 P1 Au1 109.97(5) . . ?
C21 P1 Au1 111.34(5) . . ?
C12 C11 C16 119.21(14) . . ?
C12 C11 P1 122.16(11) . . ?
C16 C11 P1 118.02(11) . . ?
C11 C12 C13 120.13(15) . . ?
C11 C12 H12 117.6(15) . . ?
C13 C12 H12 122.2(15) . . ?
C14 C13 C12 120.32(16) . . ?
C14 C13 H13 119.5(15) . . ?
C12 C13 H13 120.1(15) . . ?
C13 C14 C15 119.68(15) . . ?
C13 C14 H14 120.7(16) . . ?
C15 C14 H14 119.6(16) . . ?
C14 C15 C16 120.46(16) . . ?
C14 C15 H15 119.3(18) . . ?
C16 C15 H15 120.3(18) . . ?
C15 C16 C11 120.20(15) . . ?
C15 C16 H16 121.3(15) . . ?
C11 C16 H16 118.5(15) . . ?
C26 C21 C22 118.93(14) . . ?
C26 C21 P1 118.55(11) . . ?
C22 C21 P1 122.53(12) . . ?
C23 C22 C21 120.28(15) . . ?
C23 C22 H22 117.9(18) . . ?
C21 C22 H22 121.8(17) . . ?
C24 C23 C22 120.33(15) . . ?
C24 C23 H23 118.3(17) . . ?
C22 C23 H23 121.3(17) . . ?
C25 C24 C23 119.58(15) . . ?
C25 C24 H24 120.4(16) . . ?
C23 C24 H24 120.0(16) . . ?
C24 C25 C26 120.37(15) . . ?
C24 C25 H25 121.3(18) . . ?
C26 C25 H25 118.3(18) . . ?
C25 C26 C21 120.51(14) . . ?
C25 C26 H26 118.2(15) . . ?
C21 C26 H26 121.1(15) . . ?
C32 C31 C36 119.67(14) . . ?
C32 C31 P1 117.64(12) . . ?
C36 C31 P1 122.59(12) . . ?
C33 C32 C31 119.91(16) . . ?
C33 C32 H32 119.5(16) . . ?
C31 C32 H32 120.6(15) . . ?
C34 C33 C32 120.18(17) . . ?
C34 C33 H33 121.5(16) . . ?
C32 C33 H33 117.8(16) . . ?
C35 C34 C33 120.16(15) . . ?
C35 C34 H34 116.1(16) . . ?
C33 C34 H34 123.7(16) . . ?
C34 C35 C36 120.28(16) . . ?
C34 C35 H35 122.0(17) . . ?
C36 C35 H35 117.7(17) . . ?
C35 C36 C31 119.78(16) . . ?
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 2.5257(6) . ?
Au1 P1 2.3206(3) . ?
Au1 P1 2.3206(3) 2_556 ?
P1 C31 1.8147(15) . ?
P1 C11 1.8213(14) . ?
P1 C21 1.8213(15) . ?
C11 C12 1.393(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.398(2) . ?
C12 H12 0.95(3) . ?
C13 C14 1.384(3) . ?
C13 H13 1.02(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.98(3) . ?
C15 C16 1.389(2) . ?
C15 H15 0.93(3) . ?
C16 H16 1.00(3) . ?
C21 C26 1.393(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.95(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.97(3) . ?
C24 C25 1.385(2) . ?
C24 H24 0.95(3) . ?
C25 C26 1.390(2) . ?
C25 H25 0.90(3) . ?
C26 H26 0.94(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.91(3) . ?
C33 C34 1.386(3) . ?
C33 H33 1.01(3) . ?
C34 C35 1.384(3) . ?
C34 H34 1.03(3) . ?
C35 C36 1.395(2) . ?
C35 H35 0.96(3) . ?
C36 H36 0.96(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(3) 2.76(3) 3.5769(17) 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 -174.97(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.03(6) . . . . ?
P1 Au1 P1 C11 -52.68(5) 2_556 . . . ?
Cl1 Au1 P1 C11 127.32(5) . . . . ?
P1 Au1 P1 C21 62.75(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -117.25(5) . . . . ?
C31 P1 C11 C12 -130.34(13) . . . . ?
C21 P1 C11 C12 -19.58(14) . . . . ?
Au1 P1 C11 C12 100.06(13) . . . . ?
C31 P1 C11 C16 58.70(15) . . . . ?
C21 P1 C11 C16 169.46(13) . . . . ?
Au1 P1 C11 C16 -70.90(14) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
P1 C11 C12 C13 -170.78(14) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
P1 C11 C16 C15 171.74(16) . . . . ?
C31 P1 C21 C26 -162.91(12) . . . . ?
C11 P1 C21 C26 85.69(13) . . . . ?
Au1 P1 C21 C26 -33.03(13) . . . . ?
C31 P1 C21 C22 17.29(15) . . . . ?
C11 P1 C21 C22 -94.10(14) . . . . ?
Au1 P1 C21 C22 147.18(12) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
P1 C21 C22 C23 -179.50(14) . . . . ?
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 -1.0(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P1 C21 C26 C25 -179.51(13) . . . . ?
C11 P1 C31 C32 -150.25(13) . . . . ?
C21 P1 C31 C32 99.37(14) . . . . ?
Au1 P1 C31 C32 -25.98(15) . . . . ?
C11 P1 C31 C36 33.30(16) . . . . ?
C21 P1 C31 C36 -77.08(15) . . . . ?
Au1 P1 C31 C36 157.56(12) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
P1 C31 C32 C33 -175.59(14) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
P1 C31 C36 C35 175.09(14) . . . . ?
