Five Keggin-based compounds modified by bis- and mono-[1,3,4]triazole ligands: characterization, and selective photocatalytic and electrochemical properties
Zhang, Baoyue; Ying, Jun; Zhang, Xinyue; Wang, Chen; Tian, Aixiang; New Journal of Chemistry 44 (2020) 18074–18083; doi:10.1039/D0NJ03485A

data_7060005
_publ_section_title
;
 Five Keggin-based compounds modified by bis- and mono-[1,3,4]triazole
 ligands: characterization, and selective photocatalytic and
 electrochemical properties
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18074
_journal_page_last               18083
_journal_paper_doi               10.1039/D0NJ03485A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'Mo12 O40 P, C30 H31 Cu N15, 2(H2 O)'
_chemical_formula_sum            'C30 H35 Cu Mo12 N15 O42 P'
_chemical_formula_weight         2523.52
_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     dual
_audit_creation_date             2020-08-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                99.021(5)
_cell_angle_beta                 94.705(5)
_cell_angle_gamma                110.290(5)
_cell_formula_units_Z            2
_cell_length_a                   11.610(3)
_cell_length_b                   14.082(4)
_cell_length_c                   20.183(6)
_cell_measurement_reflns_used    3307
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.081
_cell_measurement_theta_min      2.239
_cell_volume                     3023.4(15)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16181
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.033
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.6912.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         10424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7111
_reflns_number_total             10424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03485a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060005--7060009.cif.'
_cod_original_cell_volume        3023.4(14)
_cod_database_code               7060005
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C9(H9A,H9B), C22(H22A,H22B), C4(H4A,H4B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 N11(H11), C11(H11A), C8(H8), C18(H18), C25(H25), C12(H12), C19(H19), C24(H24),
  C26(H26), C13(H13), C6(H6), C29(H29), C23(H23), C14(H14), C20(H20), C5(H5),
 C1(H1), C7(H7), C30(H30), C2(H2), C17(H17)
;
_shelx_res_checksum              70857
_olex2_submission_special_instructions 'No special instructions were received'