Dinuclear Cycloaurated Complexes Containing Bridging (2-Diphenylphosphino)phenylphosphine and (2-Diethylphosphino)phenylphosphine, C6H4PR2 (R = Ph, Et). Carbon-Carbon Bond Formation by Reductive Elimination at a Gold(II)-Gold(II) Center
Martin A. Bennett; Suresh K. Bhargava; David C. R. Hockless; Lee L. Welling; Anthony C. Willis; Journal of the American Chemical Society 118 (1996) 10469–10478; doi:10.1021/ja961511h

data_4117194
_publ_section_title
;
 Dinuclear Cycloaurated Complexes Containing Bridging
 (2-Diphenylphosphino)phenylphosphine and
 (2-Diethylphosphino)phenylphosphine, C6H4PR2 (R = Ph, Et). Carbon-Carbon
 Bond Formation by Reductive Elimination at a Gold(II)-Gold(II) Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10469
_journal_page_last               10478
_journal_paper_doi               10.1021/ja961511h
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety         'C18 H14 Au I2 P'
_chemical_formula_sum            'C18 H14 Au I2 P'
_chemical_formula_weight         712.06
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             96-05-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   15.131(3)
_cell_length_b                   16.406(3)
_cell_length_c                   15.683(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.
_cell_measurement_theta_min      10.
_cell_volume                     3893.1(14)
_computing_cell_refinement
;
MSC/AFC diffractometer control software (Molecular Structure Corporation, 1992)
;
_computing_data_collection
;
MSC/AFC diffractometer control software (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
Xtal DIFDAT ABSORB SORTRF ADDREF  (Hall, Flack & Stewart, 1990)
;
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3937
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.8
_exptl_absorpt_correction_T_max  .248
_exptl_absorpt_correction_T_min  .168
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.43
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.011
_refine_diff_density_min         -.677
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.438
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .005
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .046
_reflns_d_resolution_high        .839
_reflns_d_resolution_low         9.073
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_observed          1835
_reflns_number_total             3445
_reflns_observed_criterion       'refl observed if Inet > 3\s(Inet)'
_cod_data_source_file            ja961511h_3.cif
_cod_data_source_block           LLW3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               4117194