A structural, magnetic and Mössbauer spectroscopic study of an unusual angular Jahn-Teller distortion in a series of high-spin iron(II) complexes.
Elhaik, Jerome; Evans, David J.; Kilner, Colin A.; Halcrow, Malcolm A.; Dalton transactions (Cambridge, England : 2003)  (2005) 1693–1700; doi:10.1039/b502175h

data_7008364
_publ_section_title
;
 A structural, magnetic and M\"ossbauer spectroscopic study of an
 unusual angular Jahn-Teller distortion in a series of high-spin
 iron(II) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1700
_journal_paper_doi               10.1039/b502175h
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 Fe N10, 2[Cl O4]'
_chemical_formula_sum            'C22 H18 Cl2 Fe N10 O8'
_chemical_formula_weight         677.21
_chemical_name_systematic
;
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) diperchlorate
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 99.4384(14)
_cell_angle_gamma                90.00
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_cell_length_b                   9.2460(2)
_cell_length_c                   20.1033(4)
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_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '/w and /f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.913
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.705
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_exptl_crystal_description       'Rectamgular prism'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
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_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+3.9495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2524
_reflns_number_total             3013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502175h.txt
_cod_data_source_block           c:\datasets\leeds\mh87\mh87
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2637.76(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7008364