Triaqua(pyridine-2,6-dipicolinato-<i>O</i>,<i>N</i>,<i>O</i>')iron(III) Bis(pyridine-2,6-dipicolinato-<i>O</i>,<i>N</i>,<i>O</i>')iron(III) Hexahydrate: an Unusual Ion-Pair Compound
Abboud, Khalil A.; Xu, Cheng; Drago, Russell S.; Acta Crystallographica Section C 54 (1998) 1270–1273; doi:10.1107/S0108270198000183

data_2007602
_publ_section_title
;
 Triaqua(pyridine-2,6-dipicolinato-<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
 Bis(pyridine-2,6-dipicolinato-<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
 Hexahydrate: an Unusual Ion-Pair Compound
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1270
_journal_page_last               1273
_journal_paper_doi               10.1107/S0108270198000183
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Fe (C7 H3 N1 O4) (H2 O1)3][Fe (C7 H3 N1 O4)2], 6H2 O1'
_chemical_formula_moiety         '[C7H9NO7Fe] +, [C14H6N2O8Fe] -, 6H2O'
_chemical_formula_sum            'C21 H27 Fe2 N3 O21'
_chemical_formula_weight         769.16
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.75(3)
_cell_angle_beta                 87.29(3)
_cell_angle_gamma                83.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.582(2)
_cell_length_b                   11.313(2)
_cell_length_c                   16.251(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1511.2(6)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens 1993)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type
'integration based on measured crystal faces (Sheldrick, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.566
_refine_ls_extinction_coef       0.0058(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.5498P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .092
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                4326
_reflns_number_total             5323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1421.cif
_cod_data_source_block           fg1421
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.5498P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.5498P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1511.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H27 N3 O21 Fe2'
_cod_database_code               2007602