Bidentate metalloligands containing the phosphinocyclopentadienyl ligand. New heterobimetallic complexes and crystal structure of (C5Me5)(C5H4PPh2)Ta(CO)(μ-PPh2)Cr(CO)4
Poulard, Cyril; Boni, Gilles; Richard, Philippe; Moïse, Claude; Journal of the Chemical Society, Dalton Transactions  (1999) 2725–; doi:10.1039/a903603b

data_7027533
_publ_section_title
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 Bidentate metalloligands containing the phosphinocyclopentadienyl ligand.
 New heterobimetallic complexes and crystal structure of
 (C5Me5)(C5H4&#xE010;PPh2)Ta(CO)(\m-PPh2)Cr&#xE011;(CO)4
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2725
_journal_paper_doi               10.1039/a903603b
_journal_year                    1999
_chemical_formula_moiety         'C44 H39 Cr O5 P2 Ta,C2 H2 Cl6'
_chemical_formula_sum            'C46 H41 Cl6 Cr O5 P2 Ta'
_chemical_formula_weight         1181.38
_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_method           SHELXL
_cell_angle_alpha                79.86(3)
_cell_angle_beta                 80.42(3)
_cell_angle_gamma                72.31(3)
_cell_formula_units_Z            2
_cell_length_a                   11.095(2)
_cell_length_b                   11.395(2)
_cell_length_c                   20.220(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      10.76
_cell_volume                     2380.0(8)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 Harms'
_computing_molecular_graphics    'ORTEP 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10879
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          -0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.0262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0855
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                8407
_reflns_number_total             9653
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903603bsup1.cif
_cod_data_source_block           momo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.0262P] where P=(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=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.0262P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2380.0(6)
_cod_database_code               7027533