Pyridine polymer tubular structures connected with polyoxometalates as bifunctional electrocatalysts for water splitting.
Wang, Jihua; Li, Hui; Gong, Lige; Dong, Limin; Gu, Yunhao; Wang, Meijia; Yang, BingHe; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3456–3466; doi:10.1039/d4dt02612h

data_7717749
_publ_section_title
;
 Pyridine polymer tubular structures connected with polyoxometalates as
 bifunctional electrocatalysts for water splitting.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3456
_journal_page_last               3466
_journal_paper_doi               10.1039/d4dt02612h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C H Cd Cl Mo N O P'
_chemical_formula_weight         317.79
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            39
_cell_length_a                   18.5354(6)
_cell_length_b                   18.5354(6)
_cell_length_c                   23.1861(12)
_cell_measurement_temperature    170(2)
_cell_volume                     6898.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11734
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.276
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616
_refine_diff_density_max         6.027
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+491.9104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                2543
_reflns_number_total             3147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02612h2.cif
_cod_data_source_block           55
_cod_depositor_comments
'Adding full bibliography for 7717747--7717750.cif.'
_cod_database_code               7717749