[μ-Bis(diphenylphosphanyl-κ<i>P</i>)methane]decacarbonyltri-μ-hydrido-trirhenium(I)(3 <i>Re</i>—<i>Re</i>) dichloromethane solvate
Abdel-Magied, Ahmed F.; Singh, Amrendra K.; Haukka, Matti; Nordlander, Ebbe; Acta Crystallographica Section E 67 (2011) m1816–; doi:10.1107/S1600536811049312

data_2232849
_publ_section_title
;
 [\m-Bis(diphenylphosphanyl-\k<i>P</i>)methane]decacarbonyltri-\m-hydrido-trirhenium(I)(3
 <i>Re</i>---<i>Re</i>) dichloromethane solvate
;
_journal_coeditor_code           LH5374
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1816
_journal_paper_doi               10.1107/S1600536811049312
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Re3 H3 (C25 H22 P2) (C O)10], C H2 Cl2'
_chemical_formula_moiety         'C35 H25 O10 P2 Re3, C H2 Cl2'
_chemical_formula_sum            'C36 H27 Cl2 O10 P2 Re3'
_chemical_formula_weight         1311.02
_chemical_name_systematic
;
[\m-Bis(diphenylphosphanyl-\k<i>P</i>)methane]decacarbonyltri-\m-hydrido-
trirhenium(I)(3 <i>Re</i>---<i>Re</i>) dichloromethane solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7907(6)
_cell_length_b                   14.5316(5)
_cell_length_c                   17.1593(6)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.45
_cell_volume                     4015.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35918
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.287
_exptl_absorpt_correction_T_max  0.5274
_exptl_absorpt_correction_T_min  0.3198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.816
_refine_diff_density_min         -2.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0308P)^2^+45.3016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                7349
_reflns_number_total             8540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5374.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232849
_cod_database_fobs_code          2232849