Binuclear Carbyne and Ketenyl Derivatives of the Alkyl-Bridged Complexes [Mo2(η5-C5H5)2(μ-CH2R)(μ-PCy2)(CO)2] (R = H, Ph)
Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Martínez, M. Eugenia; Ruiz, Miguel A.; Organometallics 30 (2011) 2189–; doi:10.1021/om1011819

data_4064208
_publ_section_title
;
 Binuclear Carbyne and Ketenyl Derivatives of the Alkyl-Bridged Complexes
 [Mo2(\h5-C5H5)2(\m-CH2R)(\m-PCy2)(CO)2] (R = H, Ph)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2189
_journal_paper_doi               10.1021/om1011819
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H42 Mo3 O9 P2'
_chemical_formula_sum            'C32 H42 Mo3 O9 P2'
_chemical_formula_weight         920.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.877(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7133(10)
_cell_length_b                   10.2228(3)
_cell_length_c                   31.4145(4)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7822
_cell_measurement_theta_min      2.9170
_cell_measurement_wavelength     1.54184
_cell_volume                     6963.6(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            36111
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    10.018
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.148
_refine_diff_density_min         -2.14
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0072P)^2^+1077.0286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3307
_refine_ls_wR_factor_ref         0.3499
_reflns_number_gt                8637
_reflns_number_total             12655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1011819_si_001.cif
_cod_data_source_block           compound7
_cod_database_code               4064208