Trichloridobis(ethyldiphenylphosphine)(tetrahydrofuran)molybdenum(III)
Kruczyński, Tomasz; Pikies, Jerzy; Ponikiewski, Łukasz; Acta Crystallographica Section E 66 (2010) m786–; doi:10.1107/S1600536810021690

data_2226421
_publ_section_title
;
 Trichloridobis(ethyldiphenylphosphine)(tetrahydrofuran)molybdenum(III)
;
_journal_coeditor_code           EZ2211
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m786
_journal_paper_doi               10.1107/S1600536810021690
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo Cl3 (C4 H8 O) (C14 H15 P)2]'
_chemical_formula_moiety         'C32 H38 Cl3 Mo O P2'
_chemical_formula_sum            'C32 H38 Cl3 Mo O P2'
_chemical_formula_weight         702.85
_chemical_name_systematic
;
Trichloridobis(ethyldiphenylphosphine)(tetrahydrofuran)molybdenum(III)
;
_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
_cell_angle_beta                 128.87
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.437
_cell_length_b                   13.356
_cell_length_c                   20.229
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8721
_cell_measurement_theta_min      1.9953
_cell_volume                     3247.225
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction KM-4/Xcalibur diffractometer with a Sapphire2 (large Be
window)
detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25240
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006). based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2985
_reflns_number_total             7022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        3247.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226421
_cod_database_fobs_code          2226421