Iron(II), manganese(II) and cobalt(II) complexes containing tetradentate biphenyl-bridged ligands and their application in alkane oxidation catalysis.
Britovsek, George J. P.; England, Jason; White, Andrew J. P.; Dalton transactions (Cambridge, England : 2003)  (2006) 1399–1408; doi:10.1039/b513886h

data_7006776
_publ_section_title
;
 Iron(II), manganese(II) and cobalt(II) complexes containing
 tetradentate biphenyl-bridged ligands and their application in alkane
 oxidation catalysis.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1399
_journal_page_last               1408
_journal_paper_doi               10.1039/b513886h
_journal_year                    2006
_chemical_formula_sum            'C30 H30 F6 Fe N4 O6 S2'
_chemical_formula_weight         776.55
_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                94.10(3)
_cell_angle_beta                 102.471(18)
_cell_angle_gamma                115.10(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2990(17)
_cell_length_b                   11.717(4)
_cell_length_c                   15.587(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.19
_cell_volume                     1634.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.004(2)
_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_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                4137
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513886h.txt
_cod_data_source_block           Compound_Fe(9)OTf2
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_cell_volume        1634.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006776