Chlorido[2-(diphenylphosphino)acetophenone]gold(I)
Uwe Monkowius; Manfred Zabel; Acta Crystallographica Section E 64 (2008) m196–m196; doi:10.1107/S1600536807066299

data_2217387
_publ_section_title
;
 Chlorido[2-(diphenylphosphino)acetophenone]gold(I)
;
_journal_coeditor_code           ZL2093
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m196
_journal_page_last               m196
_journal_paper_doi               10.1107/S1600536807066299
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Au Cl (C20 H17 O P)]'
_chemical_formula_moiety         'C20 H17 Au Cl O P'
_chemical_formula_sum            'C20 H17 Au Cl O P'
_chemical_formula_weight         536.73
_chemical_name_systematic
;
Chlorido[2-(diphenylphosphino)acetophenone]gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.945(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3665(8)
_cell_length_b                   9.3110(9)
_cell_length_c                   18.7813(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.23
_cell_volume                     1929.1(3)
_computing_cell_refinement       'IPDS Software (Stoe, 1998)'
_computing_data_collection       'IPDS Software (Stoe, 1998)'
_computing_data_reduction        'IPDS Software (Stoe, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      297.0(10)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21230
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.851
_exptl_absorpt_correction_T_max  0.0989
_exptl_absorpt_correction_T_min  0.0288
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.238
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3224
_reflns_number_total             4045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217387
_cod_database_fobs_code          2217387