Polymorphic Crystal Approach to Changing the Emission of [AuCl(PPh3)2], Analyzed by Direct Observation of the Photoexcited Structures by X-ray Photocrystallography
Manabu Hoshino; Hidehiro Uekusa; Satoshi Ishii; Takuhiro Otsuka; Youkoh Kaizu; Yoshiki, Ozawa; Koshiro Toriumi; Inorganic Chemistry 49 (2010) 7257–7265; doi:10.1021/ic901261u

data_4316317
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0451P)^2^+7.9046P] where P=(Fo^2^+2Fc^2^)/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