Trichlorido[(methyl{2-[methyl(2-pyridylmethyl)amino]ethyl}amino)acetonitrile]iron(III) methanol hemisolvate
Nielsen, Anne; McKenzie, Christine J.; Bond, Andrew D.; Acta Crystallographica Section E 65 (2009) m1437–; doi:10.1107/S160053680904375X

data_2223778
_publ_section_title
;Trichlorido[(methyl{2-[methyl(2-pyridylmethyl)amino]ethyl}amino)acetonitrile]iron(III)
 methanol hemisolvate
;
_journal_coeditor_code           HB5138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1437
_journal_paper_doi               10.1107/S160053680904375X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe Cl3 (C12 H18 N4)], 0.5C H4 O'
_chemical_formula_moiety         'C12 H18 Cl3 Fe N4, 0.5(C H4 O)'
_chemical_formula_sum            'C12.5 H20 Cl3 Fe N4 O0.5'
_chemical_formula_weight         396.53
_chemical_name_systematic
;
Trichlorido[(methyl{2-[methyl(2-
pyridylmethyl)amino]ethyl}amino)acetonitrile]iron(III) methanol hemisolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.733(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.243(2)
_cell_length_b                   7.1331(5)
_cell_length_c                   15.4835(11)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.63
_cell_volume                     3377.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38084
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+6.3520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2033
_reflns_number_total             2937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5138.cif
_cod_data_source_block           I
_cod_original_cell_volume        3377.8(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12.50 H20 Cl3 Fe N4 O0.50'
_cod_database_code               2223778
_cod_database_fobs_code          2223778