Trapping of Hemiquinone Radicals at Mo and P Sites by Phosphide-Bridged Dimolybdenum Species: Chemistry of Complexes [Mo2(η5-C5H5)2(OC6H4OH)(μ-PR2)(CO)4] and [Mo2(η5-C5H5)2{μ-PR(OC6H4OH)}(CO)4]-(R = Cy, Ph)
Alvarez, Celedonio M.; Alvarez, M. Angeles; Alonso, María; García, M. Esther; Rueda, M. Teresa; Ruiz, Miguel A.; Herson, Patrick; Inorganic Chemistry 45 (2006) 9593–9606; doi:10.1021/ic061344e

data_4333055
_publ_section_title
;
 Trapping of Hemiquinone Radicals at Mo and P Sites by Phosphide-Bridged
 Dimolybdenum Species:&#x00A0; Chemistry of Complexes
 [Mo2(\h5-C5H5)2(OC6H4OH)(\m-PR2)(CO)4] and
 [Mo2(\h5-C5H5)2{\m-PR(OC6H4OH)}(CO)4]-(R = Cy, Ph)
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9593
_journal_page_last               9606
_journal_paper_doi               10.1021/ic061344e
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C26 H20 Mo2 O6 P1 '
_chemical_formula_sum            'C26 H20 Mo2 O6 P'
_chemical_formula_weight         651.29
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-12-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.65
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.009
_cell_length_b                   8.680
_cell_length_c                   19.796
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     5083.462
_computing_cell_refinement
; 
 Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_collection
; 
 Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_reduction
; 
 RC93 (Watkin, Prout & Lilley, 1994) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; 
Enraf-Nonius Mach3 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6664
_diffrn_reflns_theta_full        27.977
_diffrn_reflns_theta_max         27.977
_diffrn_reflns_theta_min         1.377
_diffrn_standards_decay_%        3.30
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al, 1968) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       ' cubem '
_exptl_crystal_F_000             2584.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3845
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000271
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 0.893 0.392 0.509 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0444
_reflns_limit_h_max              38
_reflns_limit_h_min              -39
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3845
_reflns_number_total             6139
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic061344esup1.cif
_cod_data_source_block           compound7b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5083.3462(3)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C26 H20 Mo2 O6 P1 '
_cod_database_code               4333055