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_7242271
_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
'0.5(C88 H132 B2 Cu4 N32 O84 W24), 0.5(H4 O2)'
_chemical_formula_sum            'C44 H68 B Cu2 N16 O43 W12'
_chemical_formula_weight         3853.23
_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   mixed
_audit_creation_date             2020-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.6370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4397(7)
_cell_length_b                   14.9911(7)
_cell_length_c                   23.8988(9)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.82
_cell_volume                     7826.7(5)
_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 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.222
_diffrn_reflns_theta_min         1.647
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.185
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4033
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0351 after correction.
The Ratio of minimum to maximum transmission is 0.5408.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.270
_exptl_crystal_description       block
_exptl_crystal_F_000             6956
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.000100(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9621
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8153
_reflns_number_total             9621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01811b2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7242268--7242272.cif.'
_cod_database_code               7242271
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(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(B1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O20, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H2WA(0.5) H2WB(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), N8(H8)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C)
;
_shelx_res_checksum              10814
_shelx_hkl_checksum              95359
_olex2_submission_special_instructions 'No special instructions were received'