Tetrabutylammonium bromotrichloroferrate(III)
Kruszynski, Rafal; Wyrzykowski, Dariusz; Acta Crystallographica Section E 62 (2006) m994–m996; doi:10.1107/S1600536806012402

data_2208805
_publ_section_title
;
 Tetrabutylammonium bromotrichloroferrate(III)
;
_journal_coeditor_code           BT2051
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m994
_journal_page_last               m996
_journal_paper_doi               10.1107/S1600536806012402
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C16 H36 N) [Fe Br Cl3]'
_chemical_formula_moiety         'C16 H36 N +, Br Cl3 Fe -'
_chemical_formula_sum            'C16 H36 Br Cl3 Fe N'
_chemical_formula_weight         484.57
_chemical_name_systematic
;
Tetrabutylammonium bromotrichloroferrate(III)
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5191(11)
_cell_length_b                   11.5864(7)
_cell_length_c                   11.4957(7)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    291.2(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2466.6(3)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990) and ORTEP-3 (Version 1.062; Farrugia,
1997)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.2(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24549
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  53.33
_diffrn_standards_number         107
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7109
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1840
_reflns_number_total             2197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2051.cif
_cod_data_source_block           I
_cod_database_code               2208805
_cod_database_fobs_code          2208805