{μ-5-[1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazolium-2-yl]-2-(2-oxoethenyl-1κ<i>C</i>^1^)furan-3-yl-2κ<i>C</i>^3^}-μ-hydrido-bis(tetracarbonylrhenium) tetrahydrofuran 0.67-solvate
Landman, Marilé; van der Westhuizen, Belinda; Bezuidenhout, Daniela I.; Liles, David C.; Acta Crystallographica Section E 68 (2012) m308–m309; doi:10.1107/S1600536812006587

data_2233887
_publ_section_title
;
 {\m-5-[1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazolium-2-yl]-2-(2-oxoethenyl-1\k<i>C</i>^1^)furan-3-yl-2\k<i>C</i>^3^}-\m-hydrido-bis(tetracarbonylrhenium)
 tetrahydrofuran 0.67-solvate
;
_journal_coeditor_code           IM2354
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m308
_journal_page_last               m309
_journal_paper_doi               10.1107/S1600536812006587
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Re2 (C27 H25 N2 O2) H (C O)8] , 0.67C4 H8 O'
_chemical_formula_moiety         'C35 H26 N2 O10 Re2, 0.666(C4 H8 O)'
_chemical_formula_sum            'C37.66 H31.33 N2 O10.67 Re2'
_chemical_formula_weight         1054.99
_chemical_name_systematic
;
{\m-5-[1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazolium-2-yl]-
2-(2-oxoethenyl-1\k<i>C</i>^1^)furan-3-yl-2\k<i>C</i>^3^}-\m-hydrido-
bis(tetracarbonylrhenium) tetrahydrofuran 0.67-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           SHELXL97
_cell_angle_alpha                60.7600(10)
_cell_angle_beta                 77.6800(10)
_cell_angle_gamma                89.5640(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7058(7)
_cell_length_b                   13.8293(8)
_cell_length_c                   13.9679(8)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.421
_cell_measurement_theta_min      2.656
_cell_volume                     2078.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004) and
Mercury
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXTL and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Siemens P4 with SMART 1000 CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11527
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1013
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0800P)^2^+2.0563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                6404
_reflns_number_total             7743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2354.cif
_cod_data_source_block           I
_cod_database_code               2233887
_cod_database_fobs_code          2233887