Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidato]iron(III) perchlorate monohydrate
Li, Xi-Feng; Qiu, Tian-Bao; Hu, Li-Xin; Hu, Chun-Yue; Acta Crystallographica Section E 67 (2011) m1765–m1766; doi:10.1107/S1600536811047684

data_2232811
_publ_section_title
;
 Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidato]iron(III)
 perchlorate monohydrate
;
_journal_coeditor_code           JJ2105
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1765
_journal_page_last               m1766
_journal_paper_doi               10.1107/S1600536811047684
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C12 H8 N3 O2)2] Cl O4, H2 O'
_chemical_formula_moiety         'C24 H16 Fe N6 O4 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C24 H18 Cl Fe N6 O9'
_chemical_formula_weight         625.74
_chemical_name_systematic
;
Bis[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidato]iron(III)
perchlorate 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                109.931(3)
_cell_angle_beta                 103.585(4)
_cell_angle_gamma                99.456(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8828(8)
_cell_length_b                   11.7228(3)
_cell_length_c                   14.4551(9)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.72
_cell_volume                     1325.39(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8065
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                4516
_reflns_number_total             5880
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        1325.39(15)
_cod_database_code               2232811
_cod_database_fobs_code          2232811