Preyssler-type polyoxometalate-based crystalline materials for the electrochemical detection of H2O2
Zhu, HaoTian; Tang, WenSi; Ma, YuanYuan; Wang, YongHui; Tan, HuaQiao; Li, YangGuang; CrystEngComm 23 (2021) 2071–2080; doi:10.1039/D1CE00059D

data_7242195
_publ_section_title
;
 Preyssler-type polyoxometalate-based crystalline materials for the
 electrochemical detection of H2O2
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2071
_journal_page_last               2080
_journal_paper_doi               10.1039/D1CE00059D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C84 H86 Mn6 N28 Na2 O220 P10 W60,56H2O'
_chemical_formula_sum            'C84 H198 Mn6 N28 Na2 O276 P10 W60'
_chemical_formula_weight         17733.01
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.998(2)
_cell_angle_beta                 72.959(2)
_cell_angle_gamma                65.534(2)
_cell_formula_units_Z            1
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_cell_length_b                   18.819(3)
_cell_length_c                   26.029(4)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.34
_cell_volume                     7527.1(19)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39106
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.190
_exptl_absorpt_coefficient_mu    23.238
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    3.912
_exptl_crystal_description       block
_exptl_crystal_F_000             7868
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.054
_refine_diff_density_max         4.192
_refine_diff_density_min         -3.103
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2169
_refine_ls_number_reflns         26366
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+193.8948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19043
_reflns_number_total             26366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00059d2.cif
_cod_data_source_block           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 7242195--7242198.cif.
;
_cod_original_cell_volume        7526.9(18)
_cod_database_code               7242195
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.367
_shelx_res_checksum              27335