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_4339850
_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_sum            'C43 H67 Fe N3 P2'
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_cell_formula_units_Z            8
_cell_length_a                   16.0106(12)
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_cell_length_c                   25.744(2)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     8045.2(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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       -23
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8288
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
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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^)+(0.0567P)^2^+8.0398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                6159
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700869h-file003.cif
_cod_data_source_block           scb34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        8045.3(12)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4339850