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_7242335
_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         '0.5(C20 H20 Cr2 Mo12 N8 O60 Zn4), 10(H2 O)'
_chemical_formula_sum            'C10 H53 Cr Mo6 N4 O40 Zn2'
_chemical_formula_weight         1627
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-28
_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                90
_cell_angle_beta                 106.8060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6722(6)
_cell_length_b                   20.4675(11)
_cell_length_c                   11.8026(6)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.396
_cell_measurement_theta_min      2.228
_cell_volume                     2468.0(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13774
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5104
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0387P)^2^+7.2774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3843
_reflns_number_total             4303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00185j2.cif
_cod_data_source_block           y_sq
_cod_depositor_comments
'Adding full bibliography for 7242334--7242339.cif.'
_cod_database_code               7242335
_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 O(H,H) groups
2. Restrained distances
 H2WA-H3WA
 2.8 with sigma of 0.01
 H2WB-H3WA
 2.5 with sigma of 0.02
3.a Everything fixed:
 O6W, H6WA, H6WB, O5W, H5WA, H5WB, O4W, H4WA, H4WB
3.b Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Rotating group:
 O1W(H1WA,H1WB)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_shelx_res_checksum              6174
_shelx_hkl_checksum              35956
_shelx_fab_checksum              44867
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'