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

data_4076521
_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            'C56 H73 Fe N P2'
_chemical_formula_weight         877.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.470(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.171(11)
_cell_length_b                   9.514(3)
_cell_length_c                   27.100(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     10125(7)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1890
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_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.15
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_refine_diff_density_max         1.402
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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^)+(0.0992P)^2^+120.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.3277
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201280z_si_002.cif
_cod_data_source_block           complex5
_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_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        10126(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4076521