η2-Alkynyl and Vinylidene Transition Metal Complexes. 8.1Synthesis of Bimetallic Tungsten Gold Complexes by Addition of ClAuPPh3to the Acetylide Li[(η5-C5H5)(CO)(NO)W(C⋮C−R)]
Ipaktschi, Junes; Munz, Frank; Organometallics 21 (2002) 977–; doi:10.1021/om010923i

data_4076674
_publ_section_title
;
 \h2-Alkynyl and Vinylidene Transition Metal Complexes. 8.1Synthesis of
 Bimetallic Tungsten Gold Complexes by Addition of ClAuPPh3to the
 Acetylide Li[(\h5-C5H5)(CO)(NO)W(C&#x22EE;C&#x2212;R)]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              977
_journal_paper_doi               10.1021/om010923i
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C30 H29 Au N O2 P W'
_chemical_formula_sum            'C30 H29 Au N O2 P W'
_chemical_formula_weight         847.33
_chemical_name_common
{(\h5-Cp)(NO)(\m-CO)[\m-&#x22EE;C-C(CH3)3]W-AuPPh3}
_chemical_name_systematic
{(\h5-Cp)(NO)(\m-CO)[\m-&#x22EE;C-C(CH3)3]W-AuPPh3}
_chemical_temperature_decomposition 126.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.413(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0955(7)
_cell_length_b                   26.700(2)
_cell_length_c                   10.7924(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.45
_cell_volume                     2829.7(4)
_computing_cell_refinement       'STOE IPDS Control Software'
_computing_data_collection       'STOE IPDS Control Software'
_computing_data_reduction        'STOE IPDS Control Software'
_computing_molecular_graphics
'ORTEP-3 for Windows (C.K. Johnson, M.N. Burnett, L.J. Farrugia 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE Image Plate Diffractometer System'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20248
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    9.324
_exptl_crystal_colour            'red, transparent'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'crystal fragment'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4622
_reflns_number_total             5519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010923i.cif
_cod_data_source_block           ipak045j
_cod_depositor_comments
;
 Replacing the "&#x00E6;" substring with the "\m" substring and the
 "C&#x00A7;" substring with the "&#x22EE;" substring in the values of
 the _chemical_name_common and _chemical_name_systematic data items.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '125-127 decomp'. The value was changed to '126.0(10)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2 1 / a'
_cod_database_code               4076674