Synthesis of iron(II), manganese(II) cobalt(II) and ruthenium(II) complexes containing tridentate nitrogen ligands and their application in the catalytic oxidation of alkanes.
Britovsek, George J. P.; England, Jason; Spitzmesser, Stefan K.; White, Andrew J. P.; Williams, David J.; Dalton transactions (Cambridge, England : 2003)  (2005) 945–955; doi:10.1039/b414813d

data_7007979
_publ_section_title
;
 Synthesis of iron(II), manganese(II) cobalt(II) and ruthenium(II)
 complexes containing tridentate nitrogen ligands and their application
 in the catalytic oxidation of alkanes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              945
_journal_page_last               955
_journal_paper_doi               10.1039/b414813d
_journal_year                    2005
_chemical_formula_moiety         '[Fe(1)(OTf)(CH3CN)](SbF6)'
_chemical_formula_sum            'C38 H50 Cl4 F9 Fe N4 O3 S Sb'
_chemical_formula_weight         1133.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.516(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4010(10)
_cell_length_b                   12.6433(6)
_cell_length_c                   21.1155(15)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      11.13
_cell_volume                     4873.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7437
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.846
_exptl_absorpt_correction_T_max  0.6825
_exptl_absorpt_correction_T_min  0.2468
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needles
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+9.8667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1660
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          5706
_reflns_number_total             7207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b414813d.txt
_cod_data_source_block           '[Fe(1)(OTf)(CH3CN)](SbF6)'
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+9.8667P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+9.8667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38 H50 N4 O3 F9 S Cl4 Fe Sb'
_cod_database_code               7007979