Redox Chemistry of Bis(phosphaethenyl)pyridine Iron Complexes
Nakajima, Yumiko; Ozawa, Fumiyuki; Organometallics 31 (2012) 2009–; doi:10.1021/om201280z

data_4076520
_publ_section_title
;
 Redox Chemistry of Bis(phosphaethenyl)pyridine Iron Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              2009
_journal_paper_doi               10.1021/om201280z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C60 H83 Fe N O P2'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.0147(7)
_cell_angle_gamma                114.7727(10)
_cell_formula_units_Z            4
_cell_length_a                   16.2808(2)
_cell_length_b                   17.5874(2)
_cell_length_c                   22.8589(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     5523.06(15)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
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_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'CCD detector(ADSC/Quantum315)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Fixed exit Si(111)'
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63205
_diffrn_reflns_theta_full        32.40
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.370
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.145
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                15466
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201280z_si_002.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5523.06(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076520