Alkenyl Derivatives of the Unsaturated Dimolybdenum Hydride Complex [Mo2(η5-C5H5)2(μ-H)(μ-PCy2)(CO)2]
Alvarez, M. Angeles; García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Lanfranchi, Maurizio; Tiripicchio, Antonio; Organometallics 26 (2007) 5454–; doi:10.1021/om700634x

data_4073802
_publ_section_title
;
 Alkenyl Derivatives of the Unsaturated Dimolybdenum Hydride Complex
 [Mo2(\h5-C5H5)2(\m-H)(\m-PCy2)(CO)2]
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5454
_journal_paper_doi               10.1021/om700634x
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H39 Mo2 O6 P1'
_chemical_formula_sum            'C30 H39 Mo2 O6 P'
_chemical_formula_weight         718.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-09-01T11:02:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.547(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7517(4)
_cell_length_b                   16.2182(6)
_cell_length_c                   18.3839(6)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.215
_cell_measurement_wavelength     0.71073
_cell_volume                     2906.45(19)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_data_reduction        'Bruker Smart'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28943
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4532
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700634x-file002.cif
_cod_data_source_block           compoundtrans8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4073802