Unraveling the origins of catalyst degradation in non-heme iron-based alkane oxidation.
Grau, Michaela; Kyriacou, Andrew; Cabedo Martinez, Fernando; de Wispelaere, Irene M.; White, Andrew J. P.; Britovsek, George J. P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17108–17119; doi:10.1039/c4dt02067g

data_7032715
_publ_section_title
;
 Unraveling the origins of catalyst degradation in non-heme iron-based
 alkane oxidation.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17108
_journal_page_last               17119
_journal_paper_doi               10.1039/c4dt02067g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H30 Fe2 N6 O6, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 F6 Fe2 N8 O12 S2'
_chemical_formula_weight         1038.53
_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                104.096(3)
_cell_angle_beta                 109.381(4)
_cell_angle_gamma                98.362(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0685(5)
_cell_length_b                   9.9914(4)
_cell_length_c                   13.1697(5)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.1256
_cell_measurement_theta_min      3.7426
_cell_volume                     1057.85(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8131
_diffrn_reflns_theta_full        71.50
_diffrn_reflns_theta_max         72.27
_diffrn_reflns_theta_min         3.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.283
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3607
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02067g2.cif
_cod_data_source_block           '[Fe(6')(OH)]2(OTf)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032713--7032715.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032715