Tetraethylammonium bromidotricarbonyl(tropolonato)rhenate(I)
Schutte, Marietjie; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) m859–m860; doi:10.1107/S1600536810024505

data_2226717
_publ_section_title
;
 Tetraethylammonium bromidotricarbonyl(tropolonato)rhenate(I)
;
_journal_coeditor_code           WM2362
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m859
_journal_page_last               m860
_journal_paper_doi               10.1107/S1600536810024505
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C8 H20 N) [Re Br (C7 H5 O2) (C O)3]'
_chemical_formula_moiety         'C8 H20 N +, C10 H5 Br O5 Re -'
_chemical_formula_sum            'C18 H25 Br N O5 Re'
_chemical_formula_weight         601.5
_chemical_name_systematic
;
Tetraethylammonium bromidotricarbonyl(tropolonato)rhenate(I)
;
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.983(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.334(5)
_cell_length_b                   10.754(5)
_cell_length_c                   16.053(5)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.3
_cell_volume                     2082.9(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16808
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.167
_refine_diff_density_max         3.159
_refine_diff_density_min         -1.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+6.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                4700
_reflns_number_total             5160
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226717
_cod_database_fobs_code          2226717