Tetracarbonylbis(η^5^-cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(<i>Mo</i>—<i>Mo</i>) hexane solvate
Shultz, Ginger V.; Bossé, Stephanie A.; Zakharov, Lev N.; Tyler, David R.; Acta Crystallographica Section E 64 (2008) m940–; doi:10.1107/S1600536808017996

data_2218712
_publ_section_title
;Tetracarbonylbis(\h^5^-cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(<i>Mo</i>---<i>Mo</i>)
 hexane solvate
;
_journal_coeditor_code           HG2402
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m940
_journal_paper_doi               10.1107/S1600536808017996
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo2 (C5 H5)2 (C12 H11 P)2 (C O)4], C6 H14'
_chemical_formula_moiety         'C38 H32 Mo2 O4 P2, C6 H14'
_chemical_formula_sum            'C44 H46 Mo2 O4 P2'
_chemical_formula_weight         892.63
_chemical_name_systematic
;
Tetracarbonylbis(\h^5^-
cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(Mo---Mo)
hexane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           'Bruker SHELXTL 6.10'
_cell_angle_alpha                81.893(4)
_cell_angle_beta                 71.985(4)
_cell_angle_gamma                73.896(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6261(18)
_cell_length_b                   9.2910(19)
_cell_length_c                   13.697(3)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      2.56
_cell_volume                     1001.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11167
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2766
_reflns_number_total             4330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2402.cif
_cod_data_source_block           I
_cod_database_code               2218712
_cod_database_fobs_code          2218712