<i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]molybdenum(II)
Whited, Matthew T.; Ruffer, Eli J.; Zhang, Jia; Rabaey, Dominique J.; Janzen, Daron E.; IUCrData 2 (2017) x170042–; doi:10.1107/S2414314617000426

data_1545038
_publ_section_title
;
 <i>trans</i>-Acetyldicarbonyl(\h^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-\k<i>P</i>]molybdenum(II)
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170042
_journal_paper_doi               10.1107/S2414314617000426
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Mo (C5 H5) (C2 H3 O) (C24 H27 P) (C O)2]'
_chemical_formula_moiety         'C33 H35 Mo O3 P'
_chemical_formula_sum            'C33 H35 Mo O3 P'
_chemical_formula_weight         606.52
_chemical_name_systematic
<i>trans</i>-Acetyldicarbonyl(\h^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-\k<i>P</i>]molybdenum(II)
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.737(8)
_cell_angle_beta                 78.229(6)
_cell_angle_gamma                60.997(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9903(11)
_cell_length_b                   11.2364(11)
_cell_length_c                   14.1608(14)
_cell_measurement_reflns_used    14088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.25
_cell_volume                     1488.2(3)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2008 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.243
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5758
_reflns_number_total             6824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1545038
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              12098
_shelx_res_checksum              32125
_cod_database_fobs_code 1545038