Tetraethylammonium dibromidotricarbonyl(<i>o</i>-toluidine)rhenate(I)
Brink, Alice; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m32–m33; doi:10.1107/S1600536810050038

data_2228661
_publ_section_title
;
 Tetraethylammonium dibromidotricarbonyl(<i>o</i>-toluidine)rhenate(I)
;
_journal_coeditor_code           BT5421
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m32
_journal_page_last               m33
_journal_paper_doi               10.1107/S1600536810050038
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H20 N) [Re Br2 (C7 H9 N) (C O)3]'
_chemical_formula_moiety         'C8 H20 N +, C10 H9 Br2 N O3 Re -'
_chemical_formula_sum            'C18 H29 Br2 N2 O3 Re'
_chemical_formula_weight         667.45
_chemical_name_systematic
;
Tetraethylammonium dibromidotricarbonyl(<i>o</i>-toluidine)rhenate(I)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.776(2)
_cell_length_b                   18.466(4)
_cell_length_c                   11.745(2)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.23
_cell_volume                     2238.1(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45095
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.018
_exptl_absorpt_correction_T_max  0.5323
_exptl_absorpt_correction_T_min  0.1159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.5
_refine_diff_density_min         -2.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+2.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                4411
_reflns_number_total             5371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5421.cif
_cod_data_source_block           I
_cod_original_cell_volume        2238.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228661
_cod_database_fobs_code          2228661