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_4320100
_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 I2 N P S2 '
_chemical_formula_sum            'C28 H34 Au2 I2 N P S2'
_chemical_formula_weight         1127.42
_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             2000-10-11
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-10-11 - Report on C28 H34 Au2 I2 N P S2
              by Anthony C. Willis
              for
              Fabian Mohr and Suresh K. Bhargava,
              Martin A. Bennett and Lee L. Welling
2000-10-11 - passes checkcif with minor alerts
;
_cell_angle_alpha                84.008(1)
_cell_angle_beta                 84.945(1)
_cell_angle_gamma                75.181(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6136(2)
_cell_length_b                   9.3273(2)
_cell_length_c                   21.1518(4)
_cell_measurement_reflns_used    69964
_cell_measurement_temperature    200.0
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_cell_measurement_theta_min      4.076
_cell_volume                     1630.53(6)
_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      -0.11321
_diffrn_orient_matrix_UB_12      0.01905
_diffrn_orient_matrix_UB_13      -0.01255
_diffrn_orient_matrix_UB_21      0.03753
_diffrn_orient_matrix_UB_22      0.01494
_diffrn_orient_matrix_UB_23      -0.04575
_diffrn_orient_matrix_UB_31      0.01599
_diffrn_orient_matrix_UB_32      -0.10864
_diffrn_orient_matrix_UB_33      -0.00434
_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  0.05762
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31812
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.108
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.120
_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    2.296
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.850
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0240
_refine_ls_shift/su_mean         0.0010
_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         0.0402
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                5527
_reflns_number_total             7466
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic010272i_2.cif
_cod_data_source_block           fxm12_-_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        1630.54(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H34 Au2 I2 N P S2 '
_cod_database_code               4320100