Synthesis, Structure, and Reactions of Binuclear Gold(I) Complexes Containing Two Different Bridging Ligands
Suresh K. Bhargava; Fabian Mohr; Martin A. Bennett; Lee L. Welling; Anthony C. Willis; Inorganic Chemistry 40 (2001) 4271–4275; doi:10.1021/ic010272i

data_4320099
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6249 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6249 4109 '
_publ_section_title
;
 Synthesis, Structure, and Reactions of Binuclear Gold(I) Complexes
 Containing Two Different Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4271
_journal_page_last               4275
_journal_paper_doi               10.1021/ic010272i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C28 H34 Au2 N P S2 '
_chemical_formula_sum            'C28 H34 Au2 N P S2'
_chemical_formula_weight         873.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2000-10-04
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-10-05 - Report on C28 H34 Au2 N P S2
              by Anthony C. Willis
              for
              Fabian Mohr and Suresh K. Bhargava,
              Martin A. Bennett and Lee L. Welling
2000-10-05 - passes checkcif with minor alerts
              * some H atoms not located.
;
_cell_angle_alpha                91.0735(9)
_cell_angle_beta                 109.3130(7)
_cell_angle_gamma                90.7666(8)
_cell_formula_units_Z            4
_cell_length_a                   11.3398(1)
_cell_length_b                   15.9750(2)
_cell_length_c                   16.4400(3)
_cell_measurement_reflns_used    45121
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      4.076
_cell_volume                     2809.47(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' omega scans with CCD'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.00781
_diffrn_orient_matrix_UB_12      0.05476
_diffrn_orient_matrix_UB_13      0.02806
_diffrn_orient_matrix_UB_21      -0.02266
_diffrn_orient_matrix_UB_22      -0.03034
_diffrn_orient_matrix_UB_23      0.04558
_diffrn_orient_matrix_UB_31      0.09034
_diffrn_orient_matrix_UB_32      -0.00153
_diffrn_orient_matrix_UB_33      0.03594
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07313
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75246
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.692
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)  implemented in maXus (1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.803
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10430
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0440
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                10430
_reflns_number_total             16372
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic010272i_1.cif
_cod_data_source_block           fxm2-numabs
_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 
;
_cod_original_cell_volume        2809.47(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H34 Au2 N P S2 '
_cod_database_code               4320099