Polyoxometalate-based composite cluster with core–shell structure: Co4(PW9)2@graphdiyne as stable electrocatalyst for oxygen evolution and its mechanism research
Sun, Hao; Jing, Chaojun; Shang, Wenhui; Wang, Fei; Zeng, Muling; Ju, Shijie; Li, Kai; Jia, Zhiyu; New Journal of Chemistry 46 (2022) 11553–11561; doi:10.1039/D2NJ01459A

data_7061505
_publ_section_title
;
 Polyoxometalate-based composite cluster with core--shell structure:
 Co4(PW9)2@graphdiyne as stable electrocatalyst for oxygen evolution and
 its mechanism research
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11553
_journal_page_last               11561
_journal_paper_doi               10.1039/D2NJ01459A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'Co4 H48 K10 O92 P2 W18'
_chemical_formula_weight         5518.34
_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'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.395(15)
_cell_angle_gamma                90
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_cell_length_b                   21.330(11)
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_cell_measurement_reflns_used    9410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.26
_cell_volume                     4171(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    26.145
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.394
_exptl_crystal_description       prism
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.368
_refine_diff_density_min         -3.924
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       0.000440(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0476P)^2^+15.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9578
_reflns_number_total             11593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01459a2.cif
_cod_data_source_block           mo_20210521_JZY_SH_1
_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 

 Adding full bibliography for 7061505.cif.
;
_cod_original_cell_volume        4170(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061505
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.059
_shelx_estimated_absorpt_t_max   0.089
_shelx_res_checksum              35586