Transition metal alkynyl complexes by transmetallation from Au(CCAr)(PPh3) (Ar = C6H5 or C6H4Me-4)
Khairul, Wan M.; Fox, Mark A.; Zaitseva, Natasha N.; Gaudio, Maryka; Yufit, Dmitry S.; Skelton, Brian W.; White, Allan H.; Howard, Judith A. K.; Bruce, Michael I.; Low, Paul J.; Dalton Transactions  (2009) 610–; doi:10.1039/b809960j

data_7000354
_publ_section_title
;
 Transition metal alkynyl complexes by transmetallation from
 Au(C&#xE002;CAr)(PPh3) (Ar = C6H5 or C6H4Me-4)
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              610
_journal_paper_doi               10.1039/b809960j
_journal_year                    2009
_chemical_formula_moiety         'C36 H30 F5 O2 P Ru, 0.25(C6 H14)'
_chemical_formula_sum            'C37.5 H33.5 F5 O2 P Ru'
_chemical_formula_weight         743.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-19T12:48:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.86(3)
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                93.67(2)
_cell_formula_units_Z            4
_cell_length_a                   13.027(4)
_cell_length_b                   16.959(5)
_cell_length_c                   17.133(6)
_cell_measurement_reflns_used    4577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4397
_cell_measurement_theta_min      2.4792
_cell_volume                     3297(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0055224834
_diffrn_orient_matrix_UB_12      0.0002963138
_diffrn_orient_matrix_UB_13      -0.0398130749
_diffrn_orient_matrix_UB_21      -0.056260147
_diffrn_orient_matrix_UB_22      -0.0190578012
_diffrn_orient_matrix_UB_23      -0.023243604
_diffrn_orient_matrix_UB_31      -0.0132122071
_diffrn_orient_matrix_UB_32      0.0418446948
_diffrn_orient_matrix_UB_33      0.0111657421
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.2371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27359
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                5419
_reflns_number_total             11685
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b809960j.txt
_cod_data_source_block           4c
_cod_original_cell_volume        3296.7(21)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C37.50 H33.50 F5 O2 P Ru'
_cod_database_code               7000354