A Triply Bonded Dimolybdenum Hydride Complex with Acid, Base and Radical Activity
Alvarez, Celedonio M.; Alvarez, M. Angeles; García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Lanfranchi, Maurizio; Tiripicchio, Antonio; Organometallics 24 (2005) 7–; doi:10.1021/om0491948

data_4075708
_publ_section_title
;
 A Triply Bonded Dimolybdenum Hydride Complex with Acid, Base and Radical
 Activity
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              7
_journal_paper_doi               10.1021/om0491948
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H47 Mo2 O2 P1 Sn1'
_chemical_formula_sum            'C42 H47 Mo2 O2 P Sn'
_chemical_formula_weight         925.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_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             2004-06-09T23:57:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.374(4)
_cell_angle_beta                 97.325(4)
_cell_angle_gamma                95.911(4)
_cell_formula_units_Z            2
_cell_length_a                   8.974(2)
_cell_length_b                   12.207(3)
_cell_length_c                   17.457(4)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.36
_cell_measurement_wavelength     0.71073
_cell_volume                     1878.9(8)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8952
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.423504
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0245P)^2^+4.5783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6218
_reflns_number_total             8952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0491948si20041019_052159.cif
_cod_data_source_block           a283(compound_4)
_cod_original_formula_sum        'C42 H47 Mo2 O2 P1 Sn1'
_cod_database_code               4075708