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_4346201
_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 Co2 O4, 2.5(C6 H14)'
_chemical_formula_sum            'C99 H157 Co2 O4'
_chemical_formula_weight         1529.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 105.3680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6608(14)
_cell_length_b                   19.1055(15)
_cell_length_c                   26.822(2)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.11
_cell_volume                     9220.8(12)
_computing_cell_refinement       'SAINT (7.16) (Bruker, 2007)'
_computing_data_collection       'Apex2 (2.2-0) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.16) (Bruker, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0450
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       Block
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         21149
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0515P)^2^+8.3930P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15534
_reflns_number_total             21149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00930_si_002.cif
_cod_data_source_block           HL20FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346201
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2012-9
_shelx_res_checksum              85225
_shelx_hkl_checksum              40037