#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316316.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_4316316
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                 117.1357(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6711(3)
_cell_length_b                   9.0394(1)
_cell_length_c                   14.9409(2)
_cell_measurement_temperature    104(2)
_cell_volume                     2965.24(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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0138
_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       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51311
_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  0.26797
_exptl_absorpt_correction_T_min  0.19228
_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    1.696
_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         2.442
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_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      1.161
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0166
_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)+(0.0244P)²+3.2704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                5169
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_7.cif
_cod_data_source_block           104Kon
_cod_original_cell_volume        2965.24(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316316
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 0.12835(6) 0.7500 0.02104(9) Uani 1 2 d S . .
Au1 Au 0.0000 0.408009(7) 0.7500 0.01086(3) Uani 1 2 d S . .
P1 P 0.095478(15) 0.50993(4) 0.79704(3) 0.01099(6) Uani 1 1 d . . .
C11 C 0.09151(6) 0.64368(15) 0.70301(10) 0.0126(2) Uani 1 1 d . . .
C12 C 0.08734(7) 0.79540(16) 0.71574(11) 0.0163(2) Uani 1 1 d . . .
H12 H 0.0920(11) 0.829(3) 0.7797(18) 0.020 Uiso 1 1 d . . .
C13 C 0.07528(8) 0.89239(16) 0.63623(13) 0.0190(3) Uani 1 1 d . . .
H13 H 0.0693(11) 0.999(3) 0.6432(19) 0.023 Uiso 1 1 d . . .
C14 C 0.06749(7) 0.83870(17) 0.54377(12) 0.0185(3) Uani 1 1 d . . .
H14 H 0.0581(14) 0.906(2) 0.490(2) 0.022 Uiso 1 1 d . . .
C15 C 0.07195(8) 0.68762(18) 0.53126(12) 0.0201(3) Uani 1 1 d . . .
H15 H 0.0660(11) 0.651(3) 0.468(2) 0.024 Uiso 1 1 d . . .
C16 C 0.08361(8) 0.59002(15) 0.60986(13) 0.0179(3) Uani 1 1 d . . .
H16 H 0.0873(11) 0.479(3) 0.6034(18) 0.021 Uiso 1 1 d . . .
C21 C 0.12107(6) 0.61706(15) 0.91235(10) 0.0123(2) Uani 1 1 d . . .
C22 C 0.18249(6) 0.62911(17) 0.98202(11) 0.0161(2) Uani 1 1 d . . .
H22 H 0.2129(13) 0.583(2) 0.969(2) 0.019 Uiso 1 1 d . . .
C23 C 0.19965(7) 0.71227(17) 1.06943(11) 0.0186(3) Uani 1 1 d . . .
H23 H 0.2409(12) 0.718(3) 1.117(2) 0.022 Uiso 1 1 d . . .
C24 C 0.15605(7) 0.78564(16) 1.08734(11) 0.0179(2) Uani 1 1 d . . .
H24 H 0.1680(11) 0.843(3) 1.1480(19) 0.021 Uiso 1 1 d . . .
C25 C 0.09492(7) 0.77550(16) 1.01767(12) 0.0175(2) Uani 1 1 d . . .
H25 H 0.0646(11) 0.821(3) 1.0282(19) 0.021 Uiso 1 1 d . . .
C26 C 0.07736(6) 0.69062(16) 0.93100(11) 0.0157(2) Uani 1 1 d . . .
H26 H 0.0368(11) 0.683(3) 0.8876(18) 0.019 Uiso 1 1 d . . .
C31 C 0.15850(6) 0.38754(15) 0.81823(11) 0.0132(2) Uani 1 1 d . . .
C32 C 0.15500(7) 0.24174(16) 0.84636(12) 0.0163(2) Uani 1 1 d . . .
H32 H 0.1206(11) 0.209(3) 0.8463(19) 0.020 Uiso 1 1 d . . .
C33 C 0.20403(7) 0.14565(17) 0.87059(12) 0.0197(3) Uani 1 1 d . . .
H33 H 0.2027(12) 0.047(3) 0.895(2) 0.024 Uiso 1 1 d . . .
C34 C 0.25638(7) 0.19460(18) 0.86686(12) 0.0202(3) Uani 1 1 d . . .
H34 H 0.2925(12) 0.125(3) 0.884(2) 0.024 Uiso 1 1 d . . .
C35 C 0.25965(7) 0.33899(18) 0.83723(12) 0.0190(3) Uani 1 1 d . . .
H35 H 0.2938(12) 0.372(3) 0.831(2) 0.023 Uiso 1 1 d . . .
C36 C 0.21084(7) 0.43536(17) 0.81249(12) 0.0161(2) Uani 1 1 d . . .
H36 H 0.2122(11) 0.534(3) 0.7901(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 133.200(17) . 2_556 ?
P1 Au1 Cl1 113.400(8) . . ?
P1 Au1 Cl1 113.400(8) 2_556 . ?
C31 P1 C21 105.05(7) . . ?
C31 P1 C11 106.23(6) . . ?
C21 P1 C11 104.50(6) . . ?
C31 P1 Au1 118.79(5) . . ?
C21 P1 Au1 111.35(5) . . ?
C11 P1 Au1 109.87(4) . . ?
C12 C11 C16 119.37(12) . . ?
C12 C11 P1 121.91(10) . . ?
C16 C11 P1 118.07(10) . . ?
C11 C12 C13 120.13(14) . . ?
C11 C12 H12 117.5(15) . . ?
C13 C12 H12 122.4(15) . . ?
C14 C13 C12 120.35(14) . . ?
C14 C13 H13 119.0(15) . . ?
C12 C13 H13 120.5(15) . . ?
C15 C14 C13 119.50(14) . . ?
C15 C14 H14 121.5(16) . . ?
C13 C14 H14 119.0(16) . . ?
C14 C15 C16 120.58(14) . . ?
C14 C15 H15 119.6(16) . . ?
C16 C15 H15 119.8(16) . . ?
C15 C16 C11 120.07(13) . . ?
C15 C16 H16 122.7(14) . . ?
C11 C16 H16 117.3(14) . . ?
C22 C21 C26 119.15(13) . . ?
C22 C21 P1 122.46(11) . . ?
C26 C21 P1 118.39(10) . . ?
C23 C22 C21 120.16(14) . . ?
C23 C22 H22 119.7(17) . . ?
C21 C22 H22 120.1(17) . . ?
C24 C23 C22 120.42(14) . . ?
C24 C23 H23 119.3(16) . . ?
C22 C23 H23 120.3(16) . . ?
C23 C24 C25 119.66(14) . . ?
C23 C24 H24 120.3(15) . . ?
C25 C24 H24 120.0(15) . . ?
C24 C25 C26 120.21(14) . . ?
C24 C25 H25 121.9(16) . . ?
C26 C25 H25 117.9(16) . . ?
C25 C26 C21 120.38(13) . . ?
C25 C26 H26 118.5(15) . . ?
C21 C26 H26 121.1(15) . . ?
C32 C31 C36 119.63(13) . . ?
C32 C31 P1 117.49(11) . . ?
C36 C31 P1 122.79(11) . . ?
C33 C32 C31 119.96(14) . . ?
C33 C32 H32 119.9(15) . . ?
C31 C32 H32 120.0(15) . . ?
C34 C33 C32 120.16(14) . . ?
C34 C33 H33 120.0(15) . . ?
C32 C33 H33 119.7(15) . . ?
C33 C34 C35 120.05(13) . . ?
C33 C34 H34 120.5(15) . . ?
C35 C34 H34 119.4(15) . . ?
C34 C35 C36 120.15(14) . . ?
C34 C35 H35 120.7(16) . . ?
C36 C35 H35 119.1(16) . . ?
C35 C36 C31 120.01(14) . . ?
C35 C36 H36 120.7(14) . . ?
C31 C36 H36 119.3(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 2.5280(5) . ?
Au1 P1 2.3197(3) . ?
Au1 P1 2.3197(3) 2_556 ?
P1 C31 1.8147(14) . ?
P1 C21 1.8200(14) . ?
P1 C11 1.8221(14) . ?
C11 C12 1.3949(19) . ?
C11 C16 1.401(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.96(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 0.95(3) . ?
C16 H16 1.01(2) . ?
C21 C22 1.3974(19) . ?
C21 C26 1.3987(19) . ?
C22 C23 1.395(2) . ?
C22 H22 0.95(3) . ?
C23 C24 1.390(2) . ?
C23 H23 0.94(3) . ?
C24 C25 1.391(2) . ?
C24 H24 0.96(3) . ?
C25 C26 1.393(2) . ?
C25 H25 0.93(2) . ?
C26 H26 0.91(2) . ?
C31 C32 1.398(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.396(2) . ?
C32 H32 0.90(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.97(3) . ?
C34 C35 1.392(2) . ?
C34 H34 1.02(3) . ?
C35 C36 1.393(2) . ?
C35 H35 0.93(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 0.90(2) 2.75(2) 3.5672(15) 152(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 -174.76(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.24(6) . . . . ?
P1 Au1 P1 C21 63.04(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -116.96(5) . . . . ?
P1 Au1 P1 C11 -52.24(5) 2_556 . . . ?
Cl1 Au1 P1 C11 127.76(5) . . . . ?
C31 P1 C11 C12 -131.37(12) . . . . ?
C21 P1 C11 C12 -20.61(13) . . . . ?
Au1 P1 C11 C12 98.95(11) . . . . ?
C31 P1 C11 C16 57.98(13) . . . . ?
C21 P1 C11 C16 168.74(12) . . . . ?
Au1 P1 C11 C16 -71.71(12) . . . . ?
C16 C11 C12 C13 0.1(2) . . . . ?
P1 C11 C12 C13 -170.42(12) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
P1 C11 C16 C15 171.14(13) . . . . ?
C31 P1 C21 C22 18.33(14) . . . . ?
C11 P1 C21 C22 -93.29(13) . . . . ?
Au1 P1 C21 C22 148.16(11) . . . . ?
C31 P1 C21 C26 -162.16(11) . . . . ?
C11 P1 C21 C26 86.23(12) . . . . ?
Au1 P1 C21 C26 -32.33(13) . . . . ?
C26 C21 C22 C23 0.7(2) . . . . ?
P1 C21 C22 C23 -179.79(12) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C25 C26 C21 -1.1(2) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
P1 C21 C26 C25 -179.17(12) . . . . ?
C21 P1 C31 C32 99.37(12) . . . . ?
C11 P1 C31 C32 -150.25(12) . . . . ?
Au1 P1 C31 C32 -25.93(14) . . . . ?
C21 P1 C31 C36 -77.31(14) . . . . ?
C11 P1 C31 C36 33.06(14) . . . . ?
Au1 P1 C31 C36 157.39(11) . . . . ?
C36 C31 C32 C33 1.3(2) . . . . ?
P1 C31 C32 C33 -175.45(12) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C36 0.8(2) . . . . ?
C34 C35 C36 C31 0.6(2) . . . . ?
C32 C31 C36 C35 -1.6(2) . . . . ?
P1 C31 C36 C35 174.97(12) . . . . ?
