Photocrystallographic analysis of [AuCl(PPh3)2] for elucidation of the crystal packing effect on the photophysical properties
Hoshino, Manabu; Uekusa, Hidehiro; Sonoda, Shintaro; Otsuka, Takuhiro; Kaizu, Youkoh; Dalton Transactions  (2009) 3085–3091; doi:10.1039/b820066a

data_7001060
_publ_section_title
;
 Photocrystallographic analysis of [AuCl(PPh3)2] for elucidation of the
 crystal packing effect on the photophysical properties
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3085
_journal_page_last               3091
_journal_paper_doi               10.1039/b820066a
_journal_year                    2009
_chemical_formula_sum            'C36 H30 Au Cl P2'
_chemical_formula_weight         756.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.5728(12)
_cell_angle_beta                 95.1053(10)
_cell_angle_gamma                109.3924(11)
_cell_formula_units_Z            2
_cell_length_a                   10.8751(2)
_cell_length_b                   11.8388(2)
_cell_length_c                   14.2303(3)
_cell_measurement_temperature    215(2)
_cell_volume                     1530.97(6)
_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    'SIR2002 (Giacovazzo, 2003)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode Ultrax18'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46132
_diffrn_reflns_theta_full        32.39
_diffrn_reflns_theta_max         32.39
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+1.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                10666
_reflns_number_total             10873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820066a.txt
_cod_data_source_block           215Kon
_cod_original_cell_volume        1530.97(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001060