An irregular-octagonal-prism-shaped host‒guest supramolecular network based on silicotungstate and manganese-complex for light-driven hydrogen evolution
Yang, Ruoru; Li, Bonan; Lai, Xiaoyong; Yu, Xiaojing; Xiao, Boxin; Hu, Sumin; Pang, Haijun; Ma, Huiyuan; Wang, Xinming; Tan, Lichao; New Journal of Chemistry 45 (2021) 3954–3959; doi:10.1039/D0NJ05245K

data_7060357
_publ_section_title
;
 An irregular-octagonal-prism-shaped host--guest supramolecular network
 based on silicotungstate and manganese-complex for light-driven hydrogen
 evolution
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3954
_journal_page_last               3959
_journal_paper_doi               10.1039/D0NJ05245K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H38 Mn2 N30 O44 Si W12'
_chemical_formula_weight         3939.01
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   17.579(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.100
_cell_measurement_theta_min      7.5
_cell_volume                     7531(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25384
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.242
_diffrn_reflns_theta_min         1.392
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.696
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_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             7072.0
_exptl_crystal_size_max          0.180
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.630
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8391
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0262P)^2^+318.2809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5109
_reflns_number_total             8440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05245k2.cif
_cod_data_source_block           LBN
_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 7060357.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060357
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              51524
_shelx_hkl_checksum              76793