Tuning the conversion of cyclohexane into cyclohexanol/one by molecular dioxygen, protons and reducing agents at a single non-porphyrinic iron centre and chemical versatility of the tris(2-pyridylmethyl)amine TPAFe(II)Cl2 complex in mild oxidation chemistry.
Jaafar, Hassen; Vileno, Bertrand; Thibon, Aurore; Mandon, Dominique; Dalton transactions (Cambridge, England : 2003) 40 (2011) 92–106; doi:10.1039/c0dt00756k

data_7014409
_publ_section_title
;
 Tuning the conversion of cyclohexane into cyclohexanol/one by
 molecular dioxygen, protons and reducing agents at a single
 non-porphyrinic iron centre and chemical versatility of the
 tris(2-pyridylmethyl)amine TPAFe(II)Cl2 complex in mild oxidation
 chemistry.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              92
_journal_page_last               106
_journal_paper_doi               10.1039/c0dt00756k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H15 Cl5 Fe N4'
_chemical_formula_sum            'C18 H15 Cl5 Fe N4'
_chemical_formula_weight         520.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.774(3)
_cell_angle_beta                 75.367(4)
_cell_angle_gamma                78.051(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6446(5)
_cell_length_b                   11.4985(9)
_cell_length_c                   13.3214(9)
_cell_measurement_reflns_used    18532
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1253.42(15)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.98762
_exptl_absorpt_correction_T_min  0.72497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscan in PLATON (Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The residual electron density was assigned to two molecules of the
nitromethane solvent [141/2 = 70.5 e per asymetric unit; two molecules of
CH3NO2 would give 64e].
;
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                4062
_reflns_number_total             5716
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0DT00756K.TXT
_cod_data_source_block           Cl3TPAFeCl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7014409