Gold(I) Compounds without Significant Aurophilic Intermolecular Interactions: Synthesis, Structure, and Electronic Properties of Ph~3~PAuC(O)NHCH~3~ and Au~3~(PhCH~2~N=COCH~3~)~3~: Comparative Monomeric and Trimeric Analogues of the Solvoluminescent Trimer, Au~3~(CH~3~N=COCH~3~)~3~.
Alan L. Balch; Marilyn M. Olmstead; Jess C. Vickery; Inorganic Chemistry 38 (1999) 3494–3499; doi:10.1021/ic990080b

data_4322159
_publ_contact_author
; Dr. Alan L. Balch
  Department of Chemistry
  University of California
  Davis, CA 95616
  USA
;
_publ_contact_author_email       balch@indigo.ucdavis.edu
_publ_contact_author_fax         530-752-8995
_publ_contact_author_phone       530-752-0941
_publ_section_title
;
 Gold(I) Compounds without Significant Aurophilic Intermolecular
 Interactions: Synthesis, Structure, and Electronic Properties of
 Ph~3~PAuC(O)NHCH~3~ and Au~3~(PhCH~2~N=COCH~3~)~3~: Comparative Monomeric
 and Trimeric Analogues of the Solvoluminescent Trimer,
 Au~3~(CH~3~N=COCH~3~)~3~.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3494
_journal_page_last               3499
_journal_paper_doi               10.1021/ic990080b
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C20 H19 Au N O P'
_chemical_formula_weight         517.30
_chemical_name_common            Ph~3~PAuC(O)NHCH~3~
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.993(2)
_cell_length_b                   22.583(5)
_cell_length_c                   8.932(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1795.4(7)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL V.5.03 (Sheldrick, 1995) XP'
_computing_publication_material  'SHELXTL V.5.03 (Sheldrick, 1995) XCIF'
_computing_structure_refinement  'SHELXTL V.5.03 (Sheldrick, 1995) XL'
_computing_structure_solution    'SHELXTL V.5.03 (Sheldrick, 1995) XS'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'Nickel Filter'
_diffrn_radiation_source         'Siemens Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2609
_diffrn_reflns_theta_max         56.10
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.279
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin,S.;
Moezzi, B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_obs         0.0942
_reflns_number_gt                1719
_reflns_number_total             2348
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990080b_2.cif
_cod_data_source_block           jv03b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H19 Au1 N1 O1 P1'
_cod_database_code               4322159