Quasi-three-coordinate iron and cobalt terphenoxide complexes {Ar(iPr8)OM(μ-O)}2 (Ar(iPr8) = C6H-2,6-(C6H2-2,4,6-(i)Pr3)2-3,5-(i)Pr2; M = Fe or Co) with M(III)2(μ-O)2 core structures and the peroxide dimer of 2-oxepinoxy relevant to benzene oxidation.
Zhao, Pei; Lei, Hao; Ni, Chengbao; Guo, Jing-Dong; Kamali, Saeed; Fettinger, James C.; Grandjean, Fernande; Long, Gary J.; Nagase, Shigeru; Power, Philip P.; Inorganic chemistry 54 (2015) 8914–8922; doi:10.1021/acs.inorgchem.5b00930

data_4346200
_publ_section_title
;
 Quasi-three-coordinate iron and cobalt terphenoxide complexes
 {Ar(iPr8)OM(\m-O)}2 (Ar(iPr8) = C6H-2,6-(C6H2-2,4,6-(i)Pr3)2-3,5-(i)Pr2;
 M = Fe or Co) with M(III)2(\m-O)2 core structures and the peroxide dimer
 of 2-oxepinoxy relevant to benzene oxidation.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8914
_journal_page_last               8922
_journal_paper_doi               10.1021/acs.inorgchem.5b00930
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C84 H122 Fe2 O4, 2.5 (C6 H14)'
_chemical_formula_sum            'C99 H157 Fe2 O4'
_chemical_formula_weight         1522.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7190(17)
_cell_length_b                   19.0419(17)
_cell_length_c                   27.187(2)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.84
_cell_volume                     9360.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84817
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.9551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/3 (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         16931
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                8589
_reflns_number_total             16931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00930_si_002.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9360.8(15)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346200