A series of A- and B-type Anderson compounds with Al, Te and Cr as centers by tuning different ligands: syntheses, electrochemical, photocatalytic and CO2RR properties
Ying, Jun; Zhang, Baoyue; Tian, Aixiang; Wang, Xiuli; CrystEngComm 23 (2021) 2572–2581; doi:10.1039/D1CE00185J

data_7242338
_publ_section_title
;
 A series of A- and B-type Anderson compounds with Al, Te and Cr as
 centers by tuning different ligands: syntheses, electrochemical,
 photocatalytic and CO2RR properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2572
_journal_page_last               2581
_journal_paper_doi               10.1039/D1CE00185J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'2(C30 H42 Cu3 Mo6 N12 O28 Te), Mo6 O24 Te, 4(H2 O)'
_chemical_formula_sum            'C60 H126 Cu6 Mo18 N24 O96 Te3'
_chemical_formula_weight         5210.7
_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     dual
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.3240(10)
_cell_angle_beta                 70.3490(10)
_cell_angle_gamma                80.3490(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9321(7)
_cell_length_b                   15.2200(8)
_cell_length_c                   16.7345(9)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.812
_cell_measurement_theta_min      2.624
_cell_volume                     3243.3(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         1.379
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0318 after correction.
The Ratio of minimum to maximum transmission is 0.8613.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       block
_exptl_crystal_F_000             2378
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         16138
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0474P)^2^+5.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9927
_reflns_number_total             16138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00185j2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7242334--7242339.cif.'
_cod_database_code               7242338
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2W-O11
 4 with sigma of 0.02
 H3WA-H22
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O6W(H6WA,H6WB), O5W(H5WA,H5WB)
4.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B), C8(H8A,H8B), C1(H1A,H1B), C20(H20A,H20B),
 C30(H30A,H30B)
4.d Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C0AA(H0AA), C15(H15), C22(H22), C9(H9), C4(H4), C2AA(H2AA),
 C21(H21), C16(H16), C18(H18), C26(H26), C6(H6), C5(H5), C3(H3), C17(H17),
 C28(H28), C25(H25), C27(H27)
4.e X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B)
;
_shelx_res_checksum              43337
_shelx_hkl_checksum              32442
_shelx_fab_checksum              66189
_olex2_submission_special_instructions 'No special instructions were received'