Multifunctional photoelectric sensors and catalysts for CO2RR and Cr(vi) solution based on a series of POM-based materials
Wang, Chen; Ying, Jun; Zhang, Xin-yue; Zhang, Bao-yue; Tian, Ai-xiang; Wang, Xiu-li; CrystEngComm 23 (2021) 2424–2431; doi:10.1039/D0CE01811B

data_7242269
_publ_section_title
;
 Multifunctional photoelectric sensors and catalysts for CO2RR and Cr(vi)
 solution based on a series of POM-based materials
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2424
_journal_page_last               2431
_journal_paper_doi               10.1039/D0CE01811B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H68 Co4 Ge2 N16 O82 S16 W24, 4(H2 O)'
_chemical_formula_sum            'C64 H76 Co4 Ge2 N16 O86 S16 W24'
_chemical_formula_weight         7751.66
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.897(5)
_cell_angle_beta                 87.383(5)
_cell_angle_gamma                69.637(5)
_cell_formula_units_Z            1
_cell_length_a                   12.374(3)
_cell_length_b                   15.539(4)
_cell_length_c                   19.761(5)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.45
_cell_volume                     3555.5(16)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         1.399
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.521
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.620
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17518
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11344
_reflns_number_total             17518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01811b2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7242268--7242272.cif.'
_cod_original_cell_volume        3555.4(15)
_cod_database_code               7242269
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(O29) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(O8AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: O8AA(0.5) O17(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Rotating group:
 O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C11(H11), C19(H19), C14(H14), C30(H30), C27(H27), C3(H3), C6(H6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              28003
_shelx_hkl_checksum              57204
_olex2_submission_special_instructions 'No special instructions were received'