<i>trans</i>-Di-μ-acetato-[μ-<i>N</i>,<i>N</i>-bis(diphenylphosphino)aniline]bis[chloridomolybdenum(II)](<i>Mo{—</i>Mo})‒dichloromethane‒tetrahydrofuran (1/0.3/1.7)
Hapke, Marko; Wöhl, Anina; Peitz, Stephan; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 65 (2009) m357–; doi:10.1107/S1600536809007016

data_2221289
_publ_section_title
;<i>trans</i>-Di-\m-acetato-[\m-<i>N</i>,<i>N</i>-bis(diphenylphosphino)aniline]bis[chloridomolybdenum(II)](<i>Mo{---</i>Mo})--dichloromethane--tetrahydrofuran
 (1/0.3/1.7)
;
_journal_coeditor_code           BT2886
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m357
_journal_paper_doi               10.1107/S1600536809007016
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mo2 (C2 H3 O2)2 Cl2 (C30 H25 N P2)], 0.3C H2 Cl2, 1.7C4 H8 O'
_chemical_formula_moiety
'C34 H31 Cl2 Mo2 N1 O4 P2, 0.3(C H2 Cl2), 1.7(C4 H8 O)'
_chemical_formula_sum            'C41.1 H45.2 Cl2.6 Mo2 N O5.7 P2'
_chemical_formula_weight         990.37
_chemical_name_systematic
;
<i>trans</i>-Di-\m-acetato-[\m-<i>N</i>,<i>N</i>-
bis(diphenylphosphino)aniline]bis[chloridomolybdenum(II)](<i>Mo---Mo</i>)--
dichloromethane--tetrahydrofuran (1/0.3/1.7)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.769(3)
_cell_length_b                   13.913(3)
_cell_length_c                   20.108(4)
_cell_measurement_reflns_used    20698
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.92
_cell_volume                     4211.5(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33618
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3695
_reflns_number_total             4834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2886.cif
_cod_data_source_block           I
_cod_original_cell_volume        4211.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C41.10 H45.20 Cl2.60 Mo2 N O5.70 P2'
_cod_database_code               2221289
_cod_database_fobs_code          2221289