Two new estertin modified tungstosilicates: synthesis, catalytic activity and photoelectrochemical property.
Zhang, Yao; Li, Meng-Xuan; Hao, Qiang; Su, Fang; Zhu, Zai-Ming; Li, Jian-Sheng; Sang, Xiao-Jing; Wang, Chang-Sheng; Zhang, Lan-Cui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7234–7244; doi:10.1039/d0dt00217h

data_7704355
_publ_section_title
;
 Two new estertin modified tungstosilicates: synthesis, catalytic activity
 and photoelectrochemical property.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7234
_journal_page_last               7244
_journal_paper_doi               10.1039/d0dt00217h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C9 H40 Co K N15 Na2 O71 Si2 Sn W19,12H2O'
_chemical_formula_sum            'C9 H64 Co K N15 Na2 O83 Si2 Sn W19'
_chemical_formula_weight         5522.78
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.952(4)
_cell_angle_beta                 76.799(4)
_cell_angle_gamma                69.323(4)
_cell_formula_units_Z            2
_cell_length_a                   13.146(3)
_cell_length_b                   16.860(4)
_cell_length_c                   26.432(7)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.51
_cell_volume                     5283(2)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27443
_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         1.734
_exptl_absorpt_coefficient_mu    21.145
_exptl_absorpt_correction_T_max  0.4003
_exptl_absorpt_correction_T_min  0.2311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_description       block
_exptl_crystal_F_000             4878
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.053
_platon_squeeze_details
;
;
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         18517
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+18.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13484
_reflns_number_total             18517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00217h2.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 7704355--7704356.cif.
;
_cod_database_code               7704355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.400
_shelx_res_checksum              2435