Ir-based electrocatalysts promoted by TME-substituted polyoxovanadate-derived vanadium carbide for efficient hydrogen evolution and oxygen evolution.
Wu, Pingfan; Li, Jincheng; Xiao, Zicheng; Zhao, Yanchao; Wang, Yu; Xiao, Bowen; Huang, Bo; Chemical communications (Cambridge, England) 57 (2021) 10395–10398; doi:10.1039/d1cc03559b

data_7128956
_publ_section_title
;
 Ir-based electrocatalysts promoted by TME-substituted
 polyoxovanadate-derived vanadium carbide for efficient hydrogen evolution
 and oxygen evolution.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10395
_journal_page_last               10398
_journal_paper_doi               10.1039/d1cc03559b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C10 H18 Na2 O25 V6, 2(H2 O)'
_chemical_formula_sum            'C10 H22 Na2 O27 V6'
_chemical_formula_weight         925.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.368(5)
_cell_angle_beta                 101.641(6)
_cell_angle_gamma                94.300(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4801(13)
_cell_length_b                   8.4744(13)
_cell_length_c                   10.9285(17)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      60.683
_cell_measurement_theta_min      6.202
_cell_volume                     734.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker smart apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10169
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.813
_diffrn_reflns_theta_min         6.202
_exptl_absorpt_coefficient_mu    11.062
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1630 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6997.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0832P)^2^+0.8228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2973
_reflns_number_total             3314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03559b2.cif
_cod_data_source_block           20210512chen_czpz0108_0m
_cod_depositor_comments          'Adding full bibliography for 7128956.cif.'
_cod_database_code               7128956
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C26(H26A,H26B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_shelx_res_checksum              39735
_shelx_hkl_checksum              11164
_olex2_submission_special_instructions 'No special instructions were received'