<i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(furan-2-yl)phosphane-κ<i>P</i>]molybdenum(II)
Whited, Matthew T.; Bakker-Arkema, Julia G.; Greenwald, Julia E.; Morrill, Lucas A.; Janzen, Daron E.; Acta Crystallographica Section E 69 (2013) m475–m476; doi:10.1107/S160053681302059X

data_2238385
_publ_section_title
;
 <i>trans</i>-Acetyldicarbonyl(\h^5^-cyclopentadienyl)[tris(furan-2-yl)phosphane-\k<i>P</i>]molybdenum(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m475
_journal_page_last               m476
_journal_paper_doi               10.1107/S160053681302059X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mo (C5 H5) (C2 H3 O) (C12 H9 O3 P) (C O)2]'
_chemical_formula_moiety         'C21 H17 Mo O6 P'
_chemical_formula_sum            'C21 H17 Mo O6 P'
_chemical_formula_weight         492.28
_chemical_name_systematic
<i>trans</i>-Acetyldicarbonyl(\h^5^-cyclopentadienyl)[tris(furan-2-yl)phosphane-\k<i>P</i>]molybdenum(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.852(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.050(2)
_cell_length_b                   15.762(4)
_cell_length_c                   16.073(4)
_cell_measurement_reflns_used    13392
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.15
_cell_volume                     1988.3(9)
_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      173
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0437
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16222
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0250P)^2^+1.9823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3799
_reflns_number_total             4539
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            kq2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1988.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238385
_cod_database_fobs_code          2238385