Bis(8-methylquinolinium) tetrachloridoferrate(III) chloride
Kruszynski, Rafal; Wyrzykowski, Dariusz; Styczeń, Emilia; Chmurzyński, Lech; Acta Crystallographica Section E 63 (2007) m2279–m2280; doi:10.1107/S1600536807037555

data_2215009
_publ_section_title
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 Bis(8-methylquinolinium) tetrachloridoferrate(III) chloride
;
_journal_coeditor_code           BT2459
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2279
_journal_page_last               m2280
_journal_paper_doi               10.1107/S1600536807037555
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H10 N)2 [Fe Cl4] Cl'
_chemical_formula_moiety         '2(C10 H10 N +), Cl4 Fe -, Cl -'
_chemical_formula_sum            'C20 H20 Cl5 Fe N2'
_chemical_formula_weight         521.48
_chemical_name_systematic
;
Bis(8-methylquinolinium) tetrachloridoferrate(III) chloride
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.097(3)
_cell_angle_beta                 78.200(3)
_cell_angle_gamma                84.869(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9065(3)
_cell_length_b                   10.1445(3)
_cell_length_c                   14.8518(6)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1157.00(7)
_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, 1990b) and
ORTEP-3 (Windows Version 1.062; Farrugia 1997)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(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 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        11.37
_diffrn_standards_interval_time  20.00
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_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       needle
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3257
_reflns_number_total             4101
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2215009
_cod_database_fobs_code          2215009