Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III) tris(cyanido-κ<i>C</i>)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(III) monohydrate
Xiao, Yunyun; Shen, Xiaoping; Li, Yizhi; Acta Crystallographica Section E 67 (2011) m1734–; doi:10.1107/S1600536811046800

data_2233031
_publ_section_title
;
 Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III)
 tris(cyanido-\k<i>C</i>)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(III)
 monohydrate
;
_journal_coeditor_code           YK2026
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1734
_journal_paper_doi               10.1107/S1600536811046800
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe (C12 H8 N3 O2)2] [Fe (C12 H8 N3 O2) (C N)3], H2 O'
_chemical_formula_moiety         'C24 H16 Fe N6 O4 +, C15 H8 Fe N6 O2 -, H2 O'
_chemical_formula_sum            'C39 H26 Fe2 N12 O7'
_chemical_formula_weight         886.42
_chemical_name_systematic
;
Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III)
tris(cyanido-\k<i>C</i>)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-
carboximidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(III) monohydrate
;
_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                98.154(2)
_cell_angle_beta                 99.645(3)
_cell_angle_gamma                104.558(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6116(12)
_cell_length_b                   14.2025(13)
_cell_length_c                   15.1032(16)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.11
_cell_volume                     1930.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)r'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18046
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0560
_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^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                6052
_reflns_number_total             6943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2026.cif
_cod_data_source_block           I
_cod_database_code               2233031
_cod_database_fobs_code          2233031