Incorporation of redox-inactive cations promotes iron catalyzed aerobic C-H oxidation at mild potentials.
Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y.; Chemical science 9 (2018) 2567–2574; doi:10.1039/c7sc04486k

data_1548887
_publ_section_title
;
 Incorporation of redox-inactive cations promotes iron catalyzed aerobic
 C-H oxidation at mild potentials.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              2567
_journal_page_last               2574
_journal_paper_doi               10.1039/c7sc04486k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C26 H27 Ba F6 Fe N3 O12.5 S2'
_chemical_formula_weight         952.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5075(4)
_cell_length_b                   27.3543(12)
_cell_length_c                   28.8412(12)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_cell_volume                     7500.8(6)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.033
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.098
_refine_diff_density_max         3.301
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+56.8214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7734
_reflns_number_total             9791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04486k2.cif
_cod_data_source_block           jyy127
_cod_depositor_comments
;
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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548883--1548887.cif.
;
_cod_original_formula_sum        'C26 H27 Ba F6 Fe N3 O12.50 S2'
_cod_database_code               1548887
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.856
_exptl_absorpt_special_details
; 
Reflections not merged 
93591 Corrected reflections written to file jyy127s.hkl 
Estimated minimum and maximum transmission:  0.4943  0.6566 
The ratio (0.7528) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              39554
_shelx_fab_checksum              12956