Lattice-Dictated Conformers in Bis(pyrazolyl)pyridine-Based Iron(II) Complexes: Mössbauer, NMR, and Magnetic Studies
P. Manikandan; K. Padmakumar; K. R. Justin Thomas; B. Varghese; P. T. Manoharan; Inorganic Chemistry 40 (2001) 6930–6939; doi:10.1021/ic010655g

data_4320777
_publ_section_title
;
 Lattice-Dictated Conformers in Bis(pyrazolyl)pyridine-Based Iron(II)
 Complexes: M\"ossbauer, NMR, and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6930
_journal_page_last               6939
_journal_paper_doi               10.1021/ic010655g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C36 H45 Cl2 Fe N11 O8'
_chemical_formula_weight         886.58
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.93(4)
_cell_angle_beta                 92.62(6)
_cell_angle_gamma                114.60(42)
_cell_formula_units_Z            2
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_cell_length_b                   11.144(9)
_cell_length_c                   18.698(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        MolEn
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \t-2\t
_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_av_sigmaI/netI    0.0335
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_exptl_absorpt_correction_T_min  99.92
_exptl_absorpt_correction_type   'PSI Scans'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       Plate
_exptl_crystal_F_000             924
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_exptl_crystal_size_mid          0.30
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_refine_diff_density_min         -0.296
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    isotropic
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+2.4623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1345
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010655g_3.cif
_cod_data_source_block           '[FeL2](ClO4)2.CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+2.4623P] 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^)+(0.0622P)^2^+2.4623P] 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        2103.9(25)
_cod_database_code               4320777