Tetracarbonylbis(η^5^-cyclopentadienyl)bis[(dec-9-en-1-yl)diphenylphosphine]dimolybdenum(0)(<i>Mo</i>—<i>Mo</i>) tetrahydrofuran disolvate
Shultz, Ginger; Zakharov, Lev N.; Tyler, David R; Acta Crystallographica Section E 65 (2009) m1545–; doi:10.1107/S1600536809046327

data_2224226
_publ_section_title
;Tetracarbonylbis(\h^5^-cyclopentadienyl)bis[(dec-9-en-1-yl)diphenylphosphine]dimolybdenum(0)(<i>Mo</i>---<i>Mo</i>)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           HB5140
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_paper_doi               10.1107/S1600536809046327
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mo2 (C5 H5)2 (C22 H29 P)2 (C O)4], 2C4 H8 O1'
_chemical_formula_moiety         'C58 H68 Mo2 O4 P2, 2(C4 H8 O1)'
_chemical_formula_sum            'C66 H84 Mo2 O6 P2'
_chemical_formula_weight         1227.16
_chemical_name_systematic
;
Tetracarbonylbis(\h^5^-cyclopentadienyl)bis[(dec-9-en-1-
yl)diphenylphosphine]dimolybdenum(0)(<i>Mo</i>---<i>Mo</i>) tetrahydrofuran
disolvate
;
_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                109.1660(10)
_cell_angle_beta                 98.0080(10)
_cell_angle_gamma                101.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2755(4)
_cell_length_b                   15.5660(5)
_cell_length_c                   18.8566(6)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.26
_cell_volume                     2990.20(17)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33790
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+2.7213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                10237
_reflns_number_total             12955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224226
_cod_database_fobs_code          2224226