Use of the di-2-pyridyl ketone/3,5-di-tert-butylcatechol “blend” in iron(III) chemistry: a cationic tetranuclear cluster and an anionic trinuclear complex
Athanassios K. Boudalis; Françoise Dahan; Azzedine Bousseksou; Jean-Pierre Tuchagues; Spyros P. Perlepes; Dalton Trans.  (2003) 3411–3418; doi:10.1039/b305873e

data_7013252
_publ_section_title
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 Use of the di-2-pyridyl ketone/3,5-di-tert-butylcatechol
 &#x201C;blend&#x201D; in iron(III) chemistry: a cationic tetranuclear
 cluster and an anionic trinuclear complex
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_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3411
_journal_page_last               3418
_journal_paper_doi               10.1039/b305873e
_journal_year                    2003
_chemical_formula_sum            'C104 H126 Cl2 Fe4 N8 O24'
_chemical_formula_weight         2166.43
_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                99.013(12)
_cell_angle_beta                 101.928(11)
_cell_angle_gamma                108.254(12)
_cell_formula_units_Z            1
_cell_length_a                   11.2904(11)
_cell_length_b                   15.3440(17)
_cell_length_c                   17.2747(16)
_cell_measurement_temperature    180(2)
_cell_volume                     2700.6(6)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26615
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_diffrn_reflns_theta_max         26.06
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_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8319
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
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_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0437
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                7159
_reflns_number_total             9838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305873e.txt
_cod_data_source_block           (1)
_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.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] 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^)+(0.0496P)^2^+0.0000P] 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        2700.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013252