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#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316317.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_4316317
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                 117.0610(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6370(2)
_cell_length_b                   9.0440(1)
_cell_length_c                   14.9050(2)
_cell_measurement_temperature    29(2)
_cell_volume                     2957.50(6)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'DIP Xpress (MAC Science, 1999)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Xtal 3.7 (Hall et al., 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      29(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'oscillation IP camera'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.55636
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43284
_diffrn_reflns_theta_full        33.80
_diffrn_reflns_theta_max         33.80
_diffrn_reflns_theta_min         1.45
_diffrn_source_type              'SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.68090
_exptl_absorpt_correction_T_min  0.61663
_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    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.673
_refine_diff_density_min         -4.555
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       0.0096(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0200
_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)+(0.0451P)²+7.9046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                11359
_reflns_number_total             11935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901261u_si_001_8.cif
_cod_data_source_block           29Koff
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316317
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 0.12854(6) 0.7500 0.00958(7) Uani 1 2 d S . .
Au1 Au 0.0000 0.408828(7) 0.7500 0.00398(2) Uani 1 2 d S . .
P1 P 0.095752(17) 0.51048(4) 0.79745(3) 0.00490(5) Uani 1 1 d . . .
C11 C 0.09197(6) 0.64525(16) 0.70364(10) 0.00603(16) Uani 1 1 d . . .
C12 C 0.08717(7) 0.79669(17) 0.71651(11) 0.00805(18) Uani 1 1 d . . .
H12 H 0.0922 0.8337 0.7795 0.010 Uiso 1 1 calc R . .
C13 C 0.07494(8) 0.89384(18) 0.63677(12) 0.0094(2) Uani 1 1 d . . .
H13 H 0.0717 0.9968 0.6459 0.011 Uiso 1 1 calc R . .
C14 C 0.06746(7) 0.8411(2) 0.54382(11) 0.0103(2) Uani 1 1 d . . .
H14 H 0.0591 0.9077 0.4898 0.012 Uiso 1 1 calc R . .
C15 C 0.07245(8) 0.68948(18) 0.53114(11) 0.0094(2) Uani 1 1 d . . .
H15 H 0.0676 0.6529 0.4682 0.011 Uiso 1 1 calc R . .
C16 C 0.08445(8) 0.59162(17) 0.61017(12) 0.0094(2) Uani 1 1 d . . .
H16 H 0.0876 0.4886 0.6009 0.011 Uiso 1 1 calc R . .
C21 C 0.12127(6) 0.61755(17) 0.91334(10) 0.00594(16) Uani 1 1 d . . .
C22 C 0.18276(6) 0.6292(2) 0.98297(11) 0.0089(2) Uani 1 1 d . . .
H22 H 0.2128 0.5803 0.9706 0.011 Uiso 1 1 calc R . .
C23 C 0.20012(7) 0.71243(19) 1.07069(11) 0.00918(19) Uani 1 1 d . . .
H23 H 0.2419 0.7194 1.1181 0.011 Uiso 1 1 calc R . .
C24 C 0.15617(7) 0.78548(19) 1.08888(11) 0.0093(2) Uani 1 1 d . . .
H24 H 0.1680 0.8423 1.1485 0.011 Uiso 1 1 calc R . .
C25 C 0.09476(7) 0.77467(17) 1.01913(11) 0.00866(19) Uani 1 1 d . . .
H25 H 0.0648 0.8249 1.0310 0.010 Uiso 1 1 calc R . .
C26 C 0.07728(6) 0.69040(18) 0.93212(11) 0.00809(18) Uani 1 1 d . . .
H26 H 0.0354 0.6823 0.8853 0.010 Uiso 1 1 calc R . .
C31 C 0.15877(6) 0.38840(17) 0.81849(11) 0.00627(16) Uani 1 1 d . . .
C32 C 0.15508(7) 0.24177(17) 0.84661(11) 0.00812(18) Uani 1 1 d . . .
H32 H 0.1192 0.2082 0.8491 0.010 Uiso 1 1 calc R . .
C33 C 0.20406(7) 0.14541(18) 0.87092(12) 0.0095(2) Uani 1 1 d . . .
H33 H 0.2014 0.0463 0.8897 0.011 Uiso 1 1 calc R . .
C34 C 0.25689(7) 0.19375(19) 0.86776(12) 0.0101(2) Uani 1 1 d . . .
H34 H 0.2905 0.1285 0.8857 0.012 Uiso 1 1 calc R . .
C35 C 0.26032(7) 0.33882(19) 0.83800(12) 0.0095(2) Uani 1 1 d . . .
H35 H 0.2960 0.3716 0.8348 0.011 Uiso 1 1 calc R . .
C36 C 0.21137(7) 0.43538(18) 0.81300(11) 0.00775(18) Uani 1 1 d . . .
H36 H 0.2137 0.5334 0.7922 0.009 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0003 0.0009 'International Tables Vol C Table 6.1.1.4 and Sasaki (1989)'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0548 0.0582 'International Tables Vol C Table 6.1.1.4 and Sasaki (1989)'
Cl Cl 0.0836 0.0987
'International Tables Vol C Table 6.1.1.4 and Sasaki (1989)'
Au Au -1.4417 6.0065
'International Tables Vol C Table 6.1.1.4 and Sasaki (1989)'
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 133.36(2) . 2_556 ?
P1 Au1 Cl1 113.321(10) . . ?
P1 Au1 Cl1 113.321(10) 2_556 . ?
C31 P1 C21 105.09(7) . . ?
C31 P1 C11 106.30(7) . . ?
C21 P1 C11 104.26(7) . . ?
C31 P1 Au1 118.89(5) . . ?
C21 P1 Au1 111.30(5) . . ?
C11 P1 Au1 109.90(5) . . ?
C12 C11 C16 119.59(13) . . ?
C12 C11 P1 121.88(10) . . ?
C16 C11 P1 117.82(11) . . ?
C11 C12 C13 119.97(13) . . ?
C14 C13 C12 120.66(15) . . ?
C13 C14 C15 119.30(14) . . ?
C16 C15 C14 120.46(13) . . ?
C15 C16 C11 120.02(14) . . ?
C22 C21 C26 119.47(13) . . ?
C22 C21 P1 122.23(11) . . ?
C26 C21 P1 118.30(10) . . ?
C23 C22 C21 120.17(14) . . ?
C24 C23 C22 120.17(14) . . ?
C25 C24 C23 119.72(14) . . ?
C26 C25 C24 120.21(14) . . ?
C25 C26 C21 120.24(13) . . ?
C36 C31 C32 119.36(13) . . ?
C36 C31 P1 123.19(12) . . ?
C32 C31 P1 117.36(11) . . ?
C33 C32 C31 120.04(14) . . ?
C34 C33 C32 120.37(15) . . ?
C33 C34 C35 119.77(14) . . ?
C36 C35 C34 120.12(14) . . ?
C35 C36 C31 120.30(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 2.5349(6) . ?
Au1 P1 2.3222(4) . ?
Au1 P1 2.3222(4) 2_556 ?
P1 C31 1.8123(14) . ?
P1 C21 1.8244(14) . ?
P1 C11 1.8250(14) . ?
C11 C12 1.395(2) . ?
C11 C16 1.406(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.393(2) . ?
C21 C22 1.3974(19) . ?
C21 C26 1.401(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.396(2) . ?
C24 C25 1.396(2) . ?
C25 C26 1.393(2) . ?
C31 C36 1.401(2) . ?
C31 C32 1.406(2) . ?
C32 C33 1.396(2) . ?
C33 C34 1.394(2) . ?
C34 C35 1.400(3) . ?
C35 C36 1.395(2) . ?
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 0.95 2.72 3.5656(15) 149.1 .
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 -174.59(6) 2_556 . . . ?
Cl1 Au1 P1 C31 5.41(6) . . . . ?
P1 Au1 P1 C21 63.11(5) 2_556 . . . ?
Cl1 Au1 P1 C21 -116.89(5) . . . . ?
P1 Au1 P1 C11 -51.87(5) 2_556 . . . ?
Cl1 Au1 P1 C11 128.13(5) . . . . ?
C31 P1 C11 C12 -132.00(12) . . . . ?
C21 P1 C11 C12 -21.26(14) . . . . ?
Au1 P1 C11 C12 98.12(12) . . . . ?
C31 P1 C11 C16 57.72(13) . . . . ?
C21 P1 C11 C16 168.46(12) . . . . ?
Au1 P1 C11 C16 -72.16(12) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
P1 C11 C12 C13 -170.08(12) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
P1 C11 C16 C15 170.68(13) . . . . ?
C31 P1 C21 C22 18.29(15) . . . . ?
C11 P1 C21 C22 -93.33(14) . . . . ?
Au1 P1 C21 C22 148.25(12) . . . . ?
C31 P1 C21 C26 -161.89(12) . . . . ?
C11 P1 C21 C26 86.49(13) . . . . ?
Au1 P1 C21 C26 -31.94(13) . . . . ?
C26 C21 C22 C23 0.2(2) . . . . ?
P1 C21 C22 C23 -179.99(13) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C25 C26 C21 -0.9(2) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
P1 C21 C26 C25 -179.32(12) . . . . ?
C21 P1 C31 C36 -77.30(14) . . . . ?
C11 P1 C31 C36 32.87(14) . . . . ?
Au1 P1 C31 C36 157.36(11) . . . . ?
C21 P1 C31 C32 99.39(12) . . . . ?
C11 P1 C31 C32 -150.45(11) . . . . ?
Au1 P1 C31 C32 -25.96(13) . . . . ?
C36 C31 C32 C33 1.4(2) . . . . ?
P1 C31 C32 C33 -175.38(12) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C32 C33 C34 C35 -1.3(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C31 0.7(2) . . . . ?
C32 C31 C36 C35 -1.8(2) . . . . ?
P1 C31 C36 C35 174.78(12) . . . . ?
