Tailoring the electron density of cobalt oxide clusters to provide highly selective superoxide and peroxide species for aerobic cyclohexane oxidation.
Gutiérrez-Tarriño, Silvia; Gaona-Miguélez, José; Oña-Burgos, Pascual; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02347k

data_7708563
_publ_section_title
;
 Tailoring the electron density of cobalt oxide clusters to provide highly
 selective superoxide and peroxide species for aerobic cyclohexane
 oxidation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02347k
_journal_year                    2021
_chemical_formula_moiety
'C52 H48 Co4 N4 O16, 0.767(C H2 Cl2), 2.437(H2 O)'
_chemical_formula_sum            'C52.77 H54.41 Cl1.53 Co4 N4 O18.44'
_chemical_formula_weight         1329.69
_chemical_name_common            'POB-076 - 17OBA005'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1722(3)
_cell_length_b                   22.6021(5)
_cell_length_c                   19.3273(4)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.2107
_cell_measurement_theta_min      2.3507
_cell_volume                     5543.4(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 16.6666
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  '\k--geometry diffractometer'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72930
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent brown'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2722
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.553
_refine_ls_extinction_coef       0.00083(10)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.7222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9452
_reflns_number_total             12704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02347k2.cif
_cod_data_source_block           17OBA005
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7708563
_shelx_res_checksum              82859