Crystal structure of bis(quinolin-1-ium) tetrachloridoferrate(III) chloride
Boudjarda, Azzedine; Bouchouit, Karim; Arroudj, Samiha; Bouacida, Sofiane; Merazig, Hocine; Acta Crystallographica Section E 71 (2015) m273–m274; doi:10.1107/S2056989015024548

data_2241484
_publ_section_title
;
 Crystal structure of bis(quinolin-1-ium) tetrachloridoferrate(III)
 chloride
;
_journal_coeditor_code           CQ2018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m273
_journal_page_last               m274
_journal_paper_doi               10.1107/S2056989015024548
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C9 H8 N)2 [Fe Cl4] Cl'
_chemical_formula_moiety         '2(C9 H8 N +), Cl4 Fe -, Cl -'
_chemical_formula_sum            'C18 H16 Cl5 Fe N2'
_chemical_formula_weight         493.43
_chemical_name_systematic
;
Bis(quinolin-1-ium) 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.626(18)
_cell_angle_beta                 100.197(19)
_cell_angle_gamma                90.893(19)
_cell_formula_units_Z            2
_cell_length_a                   8.424(2)
_cell_length_b                   10.435(3)
_cell_length_c                   13.022(4)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.46
_cell_volume                     1057.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9378
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2927
_reflns_number_total             3738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cq2018sup1.cif
_cod_data_source_block           I
_cod_database_code               2241484
_cod_database_fobs_code 2241484