<i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)(methyldiphenylphosphane)molybdenum(II)
Whited, Matthew T.; Boerma, Joseph W.; McClellan, Michael J.; Padilla, Christian E.; Janzen, Daron E.; Acta Crystallographica Section E 68 (2012) m1158–m1159; doi:10.1107/S1600536812034307

data_2236689
_publ_section_title
;
 <i>trans</i>-Acetyldicarbonyl(\h^5^-cyclopentadienyl)(methyldiphenylphosphane)molybdenum(II)
;
_journal_coeditor_code           WM2666
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1158
_journal_page_last               m1159
_journal_paper_doi               10.1107/S1600536812034307
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mo (C5 H5) (C2 H3 O) (C13 H13 P) (C O)2]'
_chemical_formula_moiety         'C22 H21 Mo O3 P'
_chemical_formula_sum            'C22 H21 Mo O3 P'
_chemical_formula_weight         460.32
_chemical_name_systematic
;
<i>trans</i>-Acetyldicarbonyl(\h^5^-
cyclopentadienyl)(methyldiphenylphosphane)molybdenum(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.482(7)
_cell_length_b                   17.648(10)
_cell_length_c                   20.771(12)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      5.81
_cell_volume                     4209(4)
_computing_cell_refinement
'CrystalClear (Rigaku Americas and Rigaku, 2011)'
_computing_data_collection
'CrystalClear (Rigaku Americas and Rigaku, 2011)'
_computing_data_reduction
'CrystalClear (Rigaku Americas and Rigaku, 2011)'
_computing_molecular_graphics
'CrystalStructure (Rigaku Americas and Rigaku, 2010)'
_computing_publication_material
'CrystalStructure (Rigaku Americas and Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40944
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872.00
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0289P)^2^+2.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                4311
_reflns_number_total             4809
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wm2666.cif
_cod_data_source_block           I
_cod_database_code               2236689
_cod_database_fobs_code          2236689