Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
Liu, Chang; Geer, Ana M.; Webber, Christopher; Musgrave, Charles B.; Gu, Shunyan; Johnson, Grayson; Dickie, Diane A.; Chabbra, Sonia; Schnegg, Alexander; Zhou, Hua; Sun, Cheng-Jun; Hwang, Sooyeon; Goddard, William A.; Zhang, Sen; Gunnoe, T. Brent; ACS Catalysis 11 (2021) 15068–15082; doi:10.1021/acscatal.1c04617

data_4519246
_publ_section_title
;
 Immobilization of &#x201C;Capping Arene&#x201D; Cobalt(II) Complexes on
 Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
;
_journal_issue                   24
_journal_name_full               'ACS Catalysis'
_journal_page_first              15068
_journal_page_last               15082
_journal_paper_doi               10.1021/acscatal.1c04617
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C81 H57 Cl2 Co4 N24 O24'
_chemical_formula_weight         2057.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.102(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9440(8)
_cell_length_b                   10.3178(4)
_cell_length_c                   33.2933(10)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.1459
_cell_measurement_theta_min      3.5490
_cell_volume                     8556.0(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62605
_diffrn_reflns_theta_full        68.48
_diffrn_reflns_theta_max         68.48
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4180
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                8516
_reflns_number_total             15689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c04617_si_002.cif
_cod_data_source_block           2
_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/current/ACS/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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519246
_shelx_res_checksum              28513
_shelx_hkl_checksum              2770
_shelx_fab_checksum              14783