Improving the photocatalytic H2 evolution activity of Keggin polyoxometalates anchoring copper-azole complexes
Shen, Qingbo; Gómez-García, Carlos J.; Sun, Wenlong; Lai, Xiaoyong; Pang, Haijun; Ma, Huiyuan; Green Chemistry 23 (2021) 3104–3114; doi:10.1039/D1GC00692D

data_7242572
_publ_section_title
;
 Improving the photocatalytic H2 evolution activity of Keggin
 polyoxometalates anchoring copper-azole complexes
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              3104
_journal_page_last               3114
_journal_paper_doi               10.1039/D1GC00692D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C36 H32 Cu5 W12 N30 O44 Ge'
_chemical_formula_sum            'C36 H32 Cu5 Ge N30 O44 W12'
_chemical_formula_weight         4121.2675
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-16 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.873(5)
_cell_angle_beta                 111.480(5)
_cell_angle_gamma                105.681(5)
_cell_formula_units_Z            1
_cell_length_a                   12.203(5)
_cell_length_b                   13.495(5)
_cell_length_c                   14.262(5)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.46
_cell_volume                     1931.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11292
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    19.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1883
_refine_diff_density_max         3.276
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                5720
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1gc00692d2.cif
_cod_data_source_block           sqb1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7242571--7242572.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H32 Cu5 W12 N30 O44 Ge'
_cod_database_code               7242572