Bis(8-methylquinolinium) tetrabromidoferrate(III) bromide
Kruszynski, Rafal; Wyrzykowski, Dariusz; Chmurzyński, Lech; Acta Crystallographica Section E 63 (2007) m1727–m1728; doi:10.1107/S160053680702418X

data_2213702
_publ_section_title
;
 Bis(8-methylquinolinium) tetrabromidoferrate(III) bromide
;
_journal_coeditor_code           BT2370
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1727
_journal_page_last               m1728
_journal_paper_doi               10.1107/S160053680702418X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H10 N)2 [Fe Br4] Br'
_chemical_formula_moiety         '2(C10 H10 N +), Br4 Fe -, Br -'
_chemical_formula_sum            'C20 H20 Br5 Fe N2'
_chemical_formula_weight         743.78
_chemical_name_systematic
;
Bis(8-methylquinolinium) tetrabromidoferrate(III) bromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'manual editing of SHELXL-97 (Sheldrick, 1997) CIF file'
_cell_angle_alpha                84.781(4)
_cell_angle_beta                 79.645(5)
_cell_angle_gamma                85.556(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9533(5)
_cell_length_b                   10.3853(4)
_cell_length_c                   15.2432(8)
_cell_measurement_reflns_used    7884
_cell_measurement_temperature    291.2(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1231.00(11)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b)
ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997) and
PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.2(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM4-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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        7.11
_diffrn_standards_interval_time  20.00
_diffrn_standards_number         45
_exptl_absorpt_coefficient_mu    8.736
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
X-RED. STOE & Cie (1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      2.01
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3120
_reflns_number_total             4345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2370.cif
_cod_data_source_block           I
_cod_database_code               2213702
_cod_database_fobs_code          2213702