H+/AuPPh3+ Exchange for the Hydride Complexes CpMoH(CO)2(L) (L = PMe3, PPh3, CO). Formation and Structure of [Cp(CO)2(PMe3)Mo(AuPPh3)2]+[BF4]-
Rossana Galassi; Rinaldo Poli; E. Alessandra Quadrelli; James C. Fettinger; Inorganic Chemistry 36 (1997) 3001–3007; doi:10.1021/ic961265a

data_4323489
_publ_section_title
;
 H+/AuPPh3+ Exchange for the Hydride Complexes CpMoH(CO)2(L) (L = PMe3,
 PPh3, CO). Formation and Structure of [Cp(CO)2(PMe3)Mo(AuPPh3)2]+[BF4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3001
_journal_page_last               3007
_journal_paper_doi               10.1021/ic961265a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C46 H44 Au2 B F4 Mo O2 P3'
_chemical_formula_weight         1298.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.086(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1457(13)
_cell_length_b                   9.7811(7)
_cell_length_c                   26.096(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      17.6
_cell_volume                     4472.0(6)
_computing_cell_refinement       'Enraf-Nonius EXPRESS'
_computing_data_collection       'Enraf-Nonius EXPRESS'
_computing_data_reduction        'Harms, XCAD4, Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.982
_exptl_absorpt_correction_T_max  0.2790
_exptl_absorpt_correction_T_min  0.1433
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'canary yellow'
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       plate
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.509
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.00043(9)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0857P)^2^+9.4277P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1293
_reflns_number_observed          6555
_reflns_number_total             7835
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961265a.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0857P)^2^+9.4277P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0857P)^2^+9.4277P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4472.0(5)
_cod_database_code               4323489