Carbon−Carbon Coupling in Dinuclear Cycloaurated Complexes Containing Bridging 2-(Diphenylphosphino)phenyl or 2-(Diethylphosphino)phenyl. Role of the Axial Ligand and the Fine Balance between Gold(II)−Gold(II) and Gold(I)−Gold(III)
Bennett, Martin A.; Hockless, David C. R.; Rae, A. David; Welling, Lee L.; Willis, Anthony C.; Organometallics 20 (2001) 79–; doi:10.1021/om000773w

data_4077222
_publ_section_title
;
 Carbon&#x2212;Carbon Coupling in Dinuclear Cycloaurated Complexes
 Containing Bridging 2-(Diphenylphosphino)phenyl or
 2-(Diethylphosphino)phenyl. Role of the Axial Ligand and the Fine Balance
 between Gold(II)&#x2212;Gold(II) and Gold(I)&#x2212;Gold(III)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              79
_journal_paper_doi               10.1021/om000773w
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         ' C48 H28 Au2 F10 P2 , 0.75(C3 H6 O) '
_chemical_formula_sum            'C50.25 H32.5 Au2 F10 O0.75 P2'
_chemical_formula_weight         1294.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2000-06-13
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1996-09-11   dcrh collects data and takes structure so far.
2000-06-13   acw combines texsan and raels cif's
2000-06-13 - Report on C48 H28 Au2 F10 P2 . 0.75(C3 H6 O)
             by A. David Rae, David C. R. Hockless and Anthony C. Willis
             for Lee L. Welling and Martin A. Bennett
2000-06-14 - passed checkcif tests with  warnings
             ** some data not collected due to machine failure.
                see _exptl_special_details
             ** discrepencies in the formula etc arise from the fact that 1.5
                acetone molecules/asymmetric unit were not located.
                see refine_special_details
             ** large shift/error and peaks in diff map noted.
                see refine_special_details.
          Other issues also addressed in refine_special_details.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.534(6)
_cell_length_b                   21.930(6)
_cell_length_c                   22.122(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      21.2
_cell_volume                     8979(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond \q 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03723
_diffrn_orient_matrix_UB_12      0.03213
_diffrn_orient_matrix_UB_13      -0.00933
_diffrn_orient_matrix_UB_21      -0.01292
_diffrn_orient_matrix_UB_22      -0.02018
_diffrn_orient_matrix_UB_23      -0.03965
_diffrn_orient_matrix_UB_31      -0.03696
_diffrn_orient_matrix_UB_32      -0.02530
_diffrn_orient_matrix_UB_33      0.01975
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03067
_diffrn_reflns_av_sigmaI/netI    0.120
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11129
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -1.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.274
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4944.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.1
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.33
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.5
_refine_ls_shift/su_mean         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)] + 0.0009|Fo|^2^] '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.212
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                6406
_reflns_number_total             10865
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            om000773w.cif
_cod_data_source_block           LLW8
_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_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C50.25 H32.50 Au2 F10 O0.75 P2 '
_cod_database_code               4077222