Dicarbonyl(η^5^-cyclopentadienyl)bis(trimethylphosphine)molybdenum(II) trifluoromethanesulfonate
Jali, Samuel; Friedrich, Holger B.; Bala, Muhammad D.; Acta Crystallographica Section E 64 (2008) m1401–; doi:10.1107/S1600536808032662

data_2219833
_publ_section_title
;
 Dicarbonyl(\h^5^-cyclopentadienyl)bis(trimethylphosphine)molybdenum(II)
 trifluoromethanesulfonate
;
_journal_coeditor_code           DN2388
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1401
_journal_paper_doi               10.1107/S1600536808032662
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo (C5 H5) (C O)2 (C3 H9 P)2] C F3 S O3'
_chemical_formula_moiety         'C13 H23 Mo O2 P2 + , C F3 O3 S -'
_chemical_formula_sum            'C14 H23 F3 Mo O5 P2 S'
_chemical_formula_weight         518.26
_chemical_name_systematic
;
Dicarbonyl(\h^5^-cyclopentadienyl)bis(trimethylphosphine)molybdenum(II)
trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8919(5)
_cell_length_b                   8.0864(3)
_cell_length_c                   23.4132(10)
_cell_measurement_reflns_used    6234
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     2052.78(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20835
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+1.38P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                4542
_reflns_number_total             4960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2388.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219833
_cod_database_fobs_code          2219833