2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-κ^2^<i>O</i>^2^,<i>O</i>^6^)iron(III) trihydrate
Zhao Qi-Hua; Zhang, Mei-Su; Fang, Rui-Bing; Acta Crystallographica Section E 61 (2005) m2575–m2577; doi:10.1107/S1600536805036469

data_2207551
_publ_section_title
;
 2-(2-Pyridyl)pyridinium
 bis(pyridine-2,6-dicarboxylato-\k^2^<i>O</i>^2^,<i>O</i>^6^)iron(III)
 trihydrate
;
_journal_coeditor_code           HG6258
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2575
_journal_page_last               m2577
_journal_paper_doi               10.1107/S1600536805036469
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C10 H9 N2) [Fe (C7 H3 N1 O4)2], 3H2 O'
_chemical_formula_moiety         'C10 H9 N2 +, C14 H6 Fe N2 O8 -, 3H2 O'
_chemical_formula_sum            'C24 H21 Fe N4 O11'
_chemical_formula_weight         597.30
_chemical_name_systematic
;2-(2-Pyridyl)pyridinium
 bis(pyridine-2,6-dicarboxylato-\k^2^O^2^,O^6^)iron(III)
trihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 99.57(3)
_cell_angle_gamma                97.02(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4528(19)
_cell_length_b                   10.840(2)
_cell_length_c                   13.178(3)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.18
_cell_volume                     1269.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.285
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1599P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                5427
_reflns_number_total             6109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6258.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1269.3(4)
_cod_database_code               2207551
_cod_database_fobs_code          2207551