Potassium Aqua(3,4-toluenediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)ferrate(III)‒Water (1/1.5)
Hernández-Padilla, M.; Sanchiz, J.; Domínguez, S.; Mederos, A.; Arrieta, J. M.; Zuñiga, F. J.; Acta Crystallographica Section C 52 (1996) 1618–1621; doi:10.1107/S0108270196002697

data_2005069
_publ_section_title
;Potassium
 Aqua(3,4-toluenediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)ferrate(III)--Water
 (1/1.5)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1618
_journal_page_last               1621
_journal_paper_doi               10.1107/S0108270196002697
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H19 Fe K N2 O10.5'
_chemical_formula_weight         490.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.50(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.018(7)
_cell_length_b                   14.184(7)
_cell_length_c                   24.780(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     3861(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'X-RAY72 System (Stewart, Kruger, Ammon, Dickinson & Hall, 1972)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7142
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3340
_refine_ls_R_factor_obs          '0.0530 [for 2676 F~o~>4\s(F~o~)]'
_refine_ls_shift/esd_max         -0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^+(0.0659P)^2^+10.1515P]
where P = [max(F~o~)^2^+2F~o~^2^]/3
;
_refine_ls_wR_factor_obs         0.1432
_reflns_number_observed          2676
_reflns_number_total             3340
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1280.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-17

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3861(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005069