1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-benzimidazol-3-ium) bis[bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')ferrate(III)] methanol disolvate
Hou, Zhen-Yu; Zhu, Dong-Mei; Acta Crystallographica Section E 62 (2006) m1–m3; doi:10.1107/S1600536805039152

data_2207838
_publ_section_title
;1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-benzimidazol-3-ium)
 bis[bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')ferrate(III)]
 methanol disolvate
;
_journal_coeditor_code           NG6243
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m3
_journal_paper_doi               10.1107/S1600536805039152
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C18 H20 N4) [Fe(C7 H3 N O4 )2]2 , 2C H4 O'
_chemical_formula_moiety         'C18 H20 N4 2+, 2C14 H6 Fe N2 O8 -, 2C H4 O'
_chemical_formula_sum            'C48 H40 Fe2 N8 O18'
_chemical_formula_weight         1128.58
_chemical_name_systematic
;
1,1'-(Butane-1,4-diyl)bi-1H-benzimidazol-3-ium
bis[bis(pyridine-2,6-dicarboxylato-\k^3^O,N,O')ferrate(III)]
methanol disolvate
;
_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           SHELXL-97
_cell_angle_alpha                106.50(3)
_cell_angle_beta                 101.19(3)
_cell_angle_gamma                103.07(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2751(19)
_cell_length_b                   11.035(2)
_cell_length_c                   13.167(3)
_cell_measurement_reflns_used    779
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      2.14
_cell_volume                     1209.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0563
_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^)+(0.06P)^2^+0.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3875
_reflns_number_total             4764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6243.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207838
_cod_database_fobs_code          2207838