2,9-Dimethyl-1,10-phenanthrolin-1-ium tetrachloridoferrate(III) methanol monosolvate
Bahojb Noruzi, Ehsan; Safari, Nasser; Amani, Vahid; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m905–; doi:10.1107/S1600536812025111

data_2235503
_publ_section_title
;
 2,9-Dimethyl-1,10-phenanthrolin-1-ium tetrachloridoferrate(III) methanol
 monosolvate
;
_journal_coeditor_code           HY2554
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m905
_journal_paper_doi               10.1107/S1600536812025111
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C14 H13 N2) [Fe Cl4], C H4 O'
_chemical_formula_moiety         'C14 H13 N2 +, Cl4 Fe -, C H4 O'
_chemical_formula_sum            'C15 H17 Cl4 Fe N2 O'
_chemical_formula_weight         438.96
_chemical_name_systematic
;
2,9-Dimethyl-1,10-phenanthrolin-1-ium tetrachloridoferrate(III)
methanol monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.067(3)
_cell_length_b                   20.377(4)
_cell_length_c                   7.2810(15)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.05
_cell_volume                     1832.7(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       '\w scans'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9967
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+3.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2075
_reflns_number_total             2464
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2554.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235503
_cod_database_fobs_code          2235503