1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazol-1-ium tetraoxidorhenate(VII)
Landman, Marilé; van der Westhuizen, Belinda; Bezuidenhout, Daniela I.; Liles, David C.; Acta Crystallographica Section E 67 (2011) m1897–; doi:10.1107/S1600536811050677

data_2232646
_publ_section_title
;
 1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazol-1-ium
 tetraoxidorhenate(VII)
;
_journal_coeditor_code           EZ2273
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1897
_journal_paper_doi               10.1107/S1600536811050677
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C21 H25 N2) [Re O4]'
_chemical_formula_moiety         'C21 H25 N2 +, O4 Re -'
_chemical_formula_sum            'C21 H25 N2 O4 Re'
_chemical_formula_weight         555.63
_chemical_name_systematic
;
1,3-Bis(2,4,6-trimethylphenyl)-3<i>H</i>-imidazol-1-ium tetraoxidorhenate(VII)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 111.948(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2989(12)
_cell_length_b                   16.373(2)
_cell_length_c                   8.3168(12)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.542
_cell_measurement_theta_min      2.640
_cell_volume                     1048.2(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and
<i>POV-RAY</i> (Cason, 2004)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXTL</i> and <i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker (Siemens) P4'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5688
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    5.825
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.862
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1895
_reflns_number_total             2056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2273.cif
_cod_data_source_block           I
_cod_original_cell_volume        1048.2(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2232646
_cod_database_fobs_code          2232646