Neutral-ligand complexes of bis(imino)pyridine iron: synthesis, structure, and spectroscopy.
Bart, Suzanne C.; Lobkovsky, Emil; Bill, Eckhard; Wieghardt, Karl; Chirik, Paul J.; Inorganic chemistry 46 (2007) 7055–7063; doi:10.1021/ic700869h

data_4339851
_publ_section_title
;
 Neutral-ligand complexes of bis(imino)pyridine iron: synthesis,
 structure, and spectroscopy.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7055
_journal_page_last               7063
_journal_paper_doi               10.1021/ic700869h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C37 H51 Fe N5 S'
_chemical_formula_sum            'C74 H102 Fe2 N10 S2'
_chemical_formula_weight         1307.48
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.906(3)
_cell_length_b                   12.3467(17)
_cell_length_c                   36.396(5)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.25
_cell_volume                     7565(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_type   milti-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                9352
_reflns_number_total             12701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700869h-file004.cif
_cod_data_source_block           scb37
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7565.3(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339851