Crystal structures of <i>trans</i>-acetyldicarbonyl(<i>{η</i>}^5^-cyclopentadienyl)(dimethylphenylphosphane)molybdenum(II) and <i>trans</i>-acetyldicarbonyl(<i>{η</i>}^5^-cyclopentadienyl)(ethyldiphenylphosphane)molybdenum(II)
Whited, Matthew T.; Hofmeister, Gretchen E.; Hodges, Connor J.; Jensen, Laramie T.; Keyes, Samuel H.; Ngamnithiporn, Aurapat; Janzen, Daron E.; Acta Crystallographica Section E 70 (2014) 216–220; doi:10.1107/S1600536814020534

data_2240026
_publ_section_title
;
 Crystal structures of
 <i>trans</i>-acetyldicarbonyl(<i>{\h</i>}^5^-cyclopentadienyl)(dimethylphenylphosphane)molybdenum(II)
 and
 <i>trans</i>-acetyldicarbonyl(<i>{\h</i>}^5^-cyclopentadienyl)(ethyldiphenylphosphane)molybdenum(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              216
_journal_page_last               220
_journal_paper_doi               10.1107/S1600536814020534
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mo (C14 H15 P) (C5 H5) (C2 H3 O) (C O)2]'
_chemical_formula_moiety         'C23 H23 Mo O3 P'
_chemical_formula_sum            'C23 H23 Mo O3 P'
_chemical_formula_weight         474.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                63.617(4)
_cell_angle_beta                 77.167(5)
_cell_angle_gamma                84.671(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2451(8)
_cell_length_b                   11.6132(11)
_cell_length_c                   12.5265(12)
_cell_measurement_reflns_used    10268
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      3.19
_cell_volume                     1047.65(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2011)'
_computing_data_collection       'CrystalClear (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11081
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.192
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+0.4738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4365
_reflns_number_total             4797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5058sup1.cif
_cod_data_source_block           2
_cod_database_code               2240026
_cod_database_fobs_code          2240026
_shelx_hkl_checksum              39687
_shelx_res_checksum              56124
_shelxl_version_number           2.014