A dinuclear rhenium complex, {[(C~18~H~24~N~2~)Re(CO)~3~]~2~(μ-C~12~H~12~N~2~)}(PF~6~)~2~·2CH~2~Cl~2~
Sun, Shih-Sheng; Tran, Dat T.; Zavalij, Peter Y.; Oliver, Scott R. J.; Lees, Alistair J.; Acta Crystallographica Section E 59 (2003) m134–m136; doi:10.1107/S1600536803004094

data_2202022
_publ_section_title
;A dinuclear rhenium complex,
 {[(C~18~H~24~N~2~)Re(CO)~3~]~2~(\m-C~12~H~12~N~2~)}(PF~6~)~2~&#x00B7;2CH~2~Cl~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_page_last               m136
_journal_paper_doi               10.1107/S1600536803004094
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Re (C12 H12 N2) (C18 H24 N2)2 (C O)6] (P F6)2, 2C H2 Cl2'
_chemical_formula_moiety         'C54 H60 N6 O6 Re2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H64 Cl4 F12 N6 O6 P2 Re2'
_chemical_formula_weight         1721.28
_chemical_name_systematic
;
\m-ethylene-1,2-di-4-pyridyl-\k^2^N:N'-bis[fac-tricarbonyl(4,4'-tert-butyl-
2,2'-bipyridine)rhenium(I)] hexafluorophosphate dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.695(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0280(7)
_cell_length_b                   10.2060(6)
_cell_length_c                   26.1366(14)
_cell_measurement_reflns_used    6778
_cell_measurement_temperature    110
_cell_measurement_theta_max      62.8
_cell_measurement_theta_min      5.1
_cell_volume                     3192.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32788
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.21
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.4786
_exptl_absorpt_correction_T_min  0.3415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.621
_refine_diff_density_min         -1.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+12.0416P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                7044
_reflns_number_total             7907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202022
_cod_database_fobs_code          2202022