Synthesis and Structural Characterization of the μ-η1:η5-Ph2PC5H4Ligand-Containing Transition-Metal Cluster and Dinuclear Complexes (μ-η1:η5-Ph2PC5H4)(μ3-S)MFeCo(CO)7(M = Mo, W), (μ-η1:η5-Ph2PC5H4)(μ3-RC)MCo2(CO)7(M = Mo, W; R = Me, Ph), and (μ-η1:η5-Ph2PC5H4)CpMo2(CO)5Obtained from the Studied Isolobal Displacement Reactions
Song, Li-Cheng; Yu, Guang-Ao; Liu, Yang; Yin, Bang-Shao; Zhang, Xiao-Guang; Hu, Qing-Mei; Organometallics 26 (2007) 1966–; doi:10.1021/om070020a

data_4073028
_publ_section_title
;
 Synthesis and Structural Characterization of the
 \m-\h1:\h5-Ph2PC5H4Ligand-Containing Transition-Metal Cluster and
 Dinuclear Complexes (\m-\h1:\h5-Ph2PC5H4)(\m3-S)MFeCo(CO)7(M = Mo, W),
 (\m-\h1:\h5-Ph2PC5H4)(\m3-RC)MCo2(CO)7(M = Mo, W; R = Me, Ph), and
 (\m-\h1:\h5-Ph2PC5H4)CpMo2(CO)5Obtained from the Studied Isolobal
 Displacement Reactions
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1966
_journal_paper_doi               10.1021/om070020a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C27 H19 Mo2 O5 P'
_chemical_formula_weight         646.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.351(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0974(18)
_cell_length_b                   17.001(4)
_cell_length_c                   18.266(4)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.27
_cell_volume                     2473.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16476
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.769829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                4980
_reflns_number_total             5927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070020asi20070108_082533.cif
_cod_data_source_block           50228b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2473.7(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073028