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_7242197
_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         'C60 H58 N20 Na O110 P5 W30 Zn3,19H2O'
_chemical_formula_sum            'C60 H96 N20 Na O129 P5 W30 Zn3'
_chemical_formula_weight         9051.01
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 99.316(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.418(5)
_cell_length_b                   21.615(4)
_cell_length_c                   25.107(4)
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.33
_cell_volume                     15754(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    22.421
_exptl_absorpt_correction_T_max  0.3563
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.816
_exptl_crystal_description       block
_exptl_crystal_F_000             16096
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.058
_refine_diff_density_max         2.947
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       0.0000097(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+615.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9753
_reflns_number_total             13878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00059d2.cif
_cod_data_source_block           1_CCDC2
_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        15755(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242197
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.356
_shelx_res_checksum              7526