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_7242196
_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 H56 Cu5 N20 Na O110 P5 W30, 24H2O'
_chemical_formula_sum            'C60 H104 Cl0 Cu5 N20 Na O134 P5 W30'
_chemical_formula_weight         9260.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 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                 130.213(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.182(4)
_cell_length_b                   16.487(3)
_cell_length_c                   28.780(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.47
_cell_volume                     7675(2)
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.235
_exptl_absorpt_coefficient_mu    23.232
_exptl_absorpt_correction_T_max  0.3315
_exptl_absorpt_correction_T_min  0.2371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.007
_exptl_crystal_description       block
_exptl_crystal_F_000             8250
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.061
_refine_diff_density_max         2.813
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.400
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.65(2)
_refine_ls_extinction_coef       0.000087(9)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2367
_refine_ls_number_reflns         19883
_refine_ls_number_restraints     1335
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0406P)^2^+680.9027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17537
_reflns_number_total             19883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00059d2.cif
_cod_data_source_block           1_CCDC1
_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_sg_symbol_H-M      'P c'
_cod_database_code               7242196
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.237
_shelx_estimated_absorpt_t_max   0.331
_shelx_res_checksum              50049