#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316313.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_4316313
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                 117.2049(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7218(3)
_cell_length_b                   9.0413(1)
_cell_length_c                   14.9853(2)
_cell_measurement_temperature    144(2)
_cell_volume                     2978.94(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0133
_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       -20
_diffrn_reflns_number            51339
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku rotating anode Ultrax18'
_exptl_absorpt_coefficient_mu    5.160
_exptl_absorpt_correction_T_max  0.27008
_exptl_absorpt_correction_T_min  0.19433
_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    1.688
_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         2.447
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0170
_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)+(0.0269P)²+2.4296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                5180
_reflns_number_total             5202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_4.cif
_cod_data_source_block           144Koff
_cod_original_cell_volume        2978.94(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316313
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 0.12791(6) 0.7500 0.02798(11) Uani 1 2 d S . .
Au1 Au 0.0000 0.407384(7) 0.7500 0.01432(3) Uani 1 2 d S . .
P1 P 0.095272(15) 0.50951(4) 0.79663(3) 0.01414(6) Uani 1 1 d . . .
C11 C 0.09120(6) 0.64265(15) 0.70255(10) 0.0158(2) Uani 1 1 d . . .
C12 C 0.08753(7) 0.79452(16) 0.71527(12) 0.0211(3) Uani 1 1 d . . .
H12 H 0.0932(11) 0.831(3) 0.7797(19) 0.025 Uiso 1 1 d . . .
C13 C 0.07562(9) 0.89123(18) 0.63551(15) 0.0247(3) Uani 1 1 d . . .
H13 H 0.0688(11) 1.003(3) 0.642(2) 0.030 Uiso 1 1 d . . .
C14 C 0.06754(8) 0.83712(19) 0.54373(13) 0.0241(3) Uani 1 1 d . . .
H14 H 0.0582(15) 0.905(2) 0.487(2) 0.029 Uiso 1 1 d . . .
C15 C 0.07145(8) 0.6859(2) 0.53110(12) 0.0260(3) Uani 1 1 d . . .
H15 H 0.0651(12) 0.652(3) 0.469(2) 0.031 Uiso 1 1 d . . .
C16 C 0.08292(9) 0.58869(16) 0.60967(14) 0.0232(3) Uani 1 1 d . . .
H16 H 0.0859(11) 0.478(3) 0.6017(19) 0.028 Uiso 1 1 d . . .
C21 C 0.12097(6) 0.61692(15) 0.91170(11) 0.0156(2) Uani 1 1 d . . .
C22 C 0.18223(7) 0.62864(19) 0.98152(12) 0.0206(2) Uani 1 1 d . . .
H22 H 0.2131(13) 0.580(2) 0.969(2) 0.025 Uiso 1 1 d . . .
C23 C 0.19946(7) 0.71162(19) 1.06845(12) 0.0242(3) Uani 1 1 d . . .
H23 H 0.2411(12) 0.721(3) 1.117(2) 0.029 Uiso 1 1 d . . .
C24 C 0.15595(8) 0.78570(17) 1.08610(12) 0.0234(3) Uani 1 1 d . . .
H24 H 0.1682(12) 0.843(3) 1.147(2) 0.028 Uiso 1 1 d . . .
C25 C 0.09500(8) 0.77612(17) 1.01629(13) 0.0232(3) Uani 1 1 d . . .
H25 H 0.0654(12) 0.823(3) 1.027(2) 0.028 Uiso 1 1 d . . .
C26 C 0.07744(7) 0.69125(17) 0.92992(12) 0.0203(2) Uani 1 1 d . . .
H26 H 0.0355(11) 0.685(3) 0.8862(19) 0.024 Uiso 1 1 d . . .
C31 C 0.15821(7) 0.38719(16) 0.81768(12) 0.0168(2) Uani 1 1 d . . .
C32 C 0.15489(7) 0.24169(17) 0.84619(13) 0.0213(3) Uani 1 1 d . . .
H32 H 0.1206(12) 0.207(3) 0.8476(19) 0.026 Uiso 1 1 d . . .
C33 C 0.20394(8) 0.14612(18) 0.87013(14) 0.0260(3) Uani 1 1 d . . .
H33 H 0.2024(12) 0.047(3) 0.896(2) 0.031 Uiso 1 1 d . . .
C34 C 0.25602(7) 0.1952(2) 0.86627(13) 0.0265(3) Uani 1 1 d . . .
H34 H 0.2921(13) 0.130(3) 0.883(2) 0.032 Uiso 1 1 d . . .
C35 C 0.25908(7) 0.3389(2) 0.83669(13) 0.0250(3) Uani 1 1 d . . .
H35 H 0.2938(13) 0.372(3) 0.830(2) 0.030 Uiso 1 1 d . . .
C36 C 0.21034(7) 0.43535(19) 0.81213(13) 0.0209(3) Uani 1 1 d . . .
H36 H 0.2118(11) 0.533(3) 0.7904(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 133.100(17) . 2_556 ?
P1 Au1 Cl1 113.450(8) . . ?
P1 Au1 Cl1 113.450(8) 2_556 . ?
C31 P1 C11 106.08(7) . . ?
C31 P1 C21 105.07(7) . . ?
C11 P1 C21 104.61(6) . . ?
C31 P1 Au1 118.77(5) . . ?
C11 P1 Au1 109.91(4) . . ?
C21 P1 Au1 111.35(5) . . ?
C12 C11 C16 119.35(13) . . ?
C12 C11 P1 121.94(11) . . ?
C16 C11 P1 118.09(11) . . ?
C11 C12 C13 119.99(14) . . ?
C11 C12 H12 118.7(15) . . ?
C13 C12 H12 121.4(15) . . ?
C14 C13 C12 120.38(15) . . ?
C14 C13 H13 119.0(15) . . ?
C12 C13 H13 120.3(15) . . ?
C13 C14 C15 119.68(15) . . ?
C13 C14 H14 120.2(16) . . ?
C15 C14 H14 120.1(16) . . ?
C14 C15 C16 120.43(15) . . ?
C14 C15 H15 118.1(18) . . ?
C16 C15 H15 121.5(18) . . ?
C15 C16 C11 120.16(14) . . ?
C15 C16 H16 121.5(15) . . ?
C11 C16 H16 118.4(15) . . ?
C22 C21 C26 119.02(14) . . ?
C22 C21 P1 122.63(11) . . ?
C26 C21 P1 118.35(11) . . ?
C23 C22 C21 120.37(14) . . ?
C23 C22 H22 119.9(17) . . ?
C21 C22 H22 119.7(17) . . ?
C22 C23 C24 120.36(14) . . ?
C22 C23 H23 121.9(16) . . ?
C24 C23 H23 117.7(16) . . ?
C25 C24 C23 119.56(14) . . ?
C25 C24 H24 120.5(15) . . ?
C23 C24 H24 119.9(15) . . ?
C24 C25 C26 120.27(15) . . ?
C24 C25 H25 120.7(17) . . ?
C26 C25 H25 119.0(17) . . ?
C25 C26 C21 120.40(14) . . ?
C25 C26 H26 117.3(15) . . ?
C21 C26 H26 122.3(15) . . ?
C32 C31 C36 119.72(14) . . ?
C32 C31 P1 117.48(11) . . ?
C36 C31 P1 122.68(12) . . ?
C33 C32 C31 119.75(15) . . ?
C33 C32 H32 119.4(15) . . ?
C31 C32 H32 120.8(15) . . ?
C34 C33 C32 120.33(15) . . ?
C34 C33 H33 120.6(16) . . ?
C32 C33 H33 118.8(16) . . ?
C35 C34 C33 120.02(14) . . ?
C35 C34 H34 117.5(16) . . ?
C33 C34 H34 122.4(16) . . ?
C34 C35 C36 120.25(15) . . ?
C34 C35 H35 120.4(17) . . ?
C36 C35 H35 119.3(17) . . ?
C35 C36 C31 119.92(15) . . ?
C35 C36 H36 120.6(15) . . ?
C31 C36 H36 119.5(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 2.5268(6) . ?
Au1 P1 2.3202(3) . ?
Au1 P1 2.3202(3) 2_556 ?
P1 C31 1.8150(15) . ?
P1 C11 1.8212(14) . ?
P1 C21 1.8216(15) . ?
C11 C12 1.395(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.399(2) . ?
C12 H12 0.97(3) . ?
C13 C14 1.385(3) . ?
C13 H13 1.04(3) . ?
C14 C15 1.390(2) . ?
C14 H14 0.99(3) . ?
C15 C16 1.391(2) . ?
C15 H15 0.92(3) . ?
C16 H16 1.02(3) . ?
C21 C22 1.397(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.97(3) . ?
C23 C24 1.391(2) . ?
C23 H23 0.96(3) . ?
C24 C25 1.390(2) . ?
C24 H24 0.96(3) . ?
C25 C26 1.392(2) . ?
C25 H25 0.92(3) . ?
C26 H26 0.94(2) . ?
C31 C32 1.397(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.396(2) . ?
C32 H32 0.91(3) . ?
C33 C34 1.388(2) . ?
C33 H33 0.98(3) . ?
C34 C35 1.387(3) . ?
C34 H34 1.00(3) . ?
C35 C36 1.394(2) . ?
C35 H35 0.95(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 0.91(3) 2.75(3) 3.5711(16) 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 -174.81(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.19(6) . . . . ?
P1 Au1 P1 C11 -52.47(5) 2_556 . . . ?
Cl1 Au1 P1 C11 127.53(5) . . . . ?
P1 Au1 P1 C21 62.97(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -117.03(5) . . . . ?
C31 P1 C11 C12 -130.87(12) . . . . ?
C21 P1 C11 C12 -20.09(14) . . . . ?
Au1 P1 C11 C12 99.54(12) . . . . ?
C31 P1 C11 C16 58.24(14) . . . . ?
C21 P1 C11 C16 169.02(13) . . . . ?
Au1 P1 C11 C16 -71.34(13) . . . . ?
C16 C11 C12 C13 0.1(2) . . . . ?
P1 C11 C12 C13 -170.72(13) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
P1 C11 C16 C15 171.43(14) . . . . ?
C31 P1 C21 C22 17.91(15) . . . . ?
C11 P1 C21 C22 -93.60(14) . . . . ?
Au1 P1 C21 C22 147.73(12) . . . . ?
C31 P1 C21 C26 -162.63(12) . . . . ?
C11 P1 C21 C26 85.86(13) . . . . ?
Au1 P1 C21 C26 -32.81(13) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
P1 C21 C22 C23 -179.74(13) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C21 -1.1(2) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
P1 C21 C26 C25 -179.25(12) . . . . ?
C11 P1 C31 C32 -150.38(12) . . . . ?
C21 P1 C31 C32 99.16(13) . . . . ?
Au1 P1 C31 C32 -26.14(15) . . . . ?
C11 P1 C31 C36 33.41(15) . . . . ?
C21 P1 C31 C36 -77.04(14) . . . . ?
Au1 P1 C31 C36 157.65(12) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
P1 C31 C32 C33 -175.51(13) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C32 C31 C36 C35 -1.1(2) . . . . ?
P1 C31 C36 C35 175.01(13) . . . . ?
