Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^2^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^)iron(II) tetrakis(thiocyanato-κ<i>N</i>)ferrate(II) methanol solvate
Motokawa, Natsuko; Maeda, Yonezo; Hayami, Shinya; Acta Crystallographica Section E 63 (2007) m1521–m1521; doi:10.1107/S1600536807019903

data_2213383
_publ_section_title
;Bis(2,3,5,6-tetra-2-pyridylpyrazine-\k^2^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^)iron(II)
 tetrakis(thiocyanato-\k<i>N</i>)ferrate(II) methanol solvate
;
_journal_coeditor_code           HG2223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1521
_journal_page_last               m1521
_journal_paper_doi               10.1107/S1600536807019903
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C24 H16 N6)2] [Fe (N C S)4], C H4 O'
_chemical_formula_moiety         'C48 H32 Fe N12 2+, C4 Fe N4 S4 2-, C H4 O'
_chemical_formula_sum            'C53 H36 Fe2 N16 O S4'
_chemical_formula_weight         1152.92
_chemical_name_systematic
;
Bis(2,3,5,6-tetra-2-pyridylpyrazine-\k^2^N^1^,N^2^,N^6^)iron(II)
tetrakis(thiocyanato-\kN)iron(II) methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.0252(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9846(2)
_cell_length_b                   17.3102(2)
_cell_length_c                   21.91430(10)
_cell_measurement_reflns_used    34587
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     5072.45(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      88(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43606
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         11576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                8384
_reflns_number_total             11576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213383
_cod_database_fobs_code          2213383