Tetraethylammonium (acetylacetonato)bromidotricarbonylrhenate(I)
Brink, Alice; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) m34–m35; doi:10.1107/S1600536810050105

data_2228904
_publ_section_title
;
 Tetraethylammonium (acetylacetonato)bromidotricarbonylrhenate(I)
;
_journal_coeditor_code           WM2432
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m34
_journal_page_last               m35
_journal_paper_doi               10.1107/S1600536810050105
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H20 N) [Re Br (C5 H7 O2) (C O)3]'
_chemical_formula_moiety         'C8 H20 N +, C8 H7 Br O5 Re -'
_chemical_formula_sum            'C16 H27 Br N O5 Re'
_chemical_formula_weight         579.5
_chemical_name_systematic
;
Tetraethylammonium (acetylacetonato)bromidotricarbonylrhenate(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.09310(10)
_cell_length_b                   14.58650(10)
_cell_length_c                   20.8724(2)
_cell_measurement_reflns_used    16272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0026
_cell_measurement_theta_min      2.3012
_cell_volume                     3986.26(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30330
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                3641
_reflns_number_total             4819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2432.cif
_cod_data_source_block           I
_cod_database_code               2228904
_cod_database_fobs_code          2228904