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_7242334
_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(Al Mo6 O24), C12 H53 Al Mo6 N18 O36 Zn5, 23(H2 O)'
_chemical_formula_sum            'C12 H101 Al3 Mo18 N18 O107 Zn5'
_chemical_formula_weight         4344.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-04-11
_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                 102.602(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.860(6)
_cell_length_b                   11.5300(19)
_cell_length_c                   14.156(3)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.29
_cell_volume                     5552.7(18)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15588
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        24.718
_diffrn_reflns_theta_max         24.718
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.771
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+30.6808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.447
_reflns_Friedel_fraction_full    0.499
_reflns_Friedel_fraction_max     0.499
_reflns_number_gt                6496
_reflns_number_total             9510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00185j2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7242334--7242339.cif.'
_cod_original_cell_volume        5553.0(17)
_cod_database_code               7242334
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.77(4)
 0.23(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O10W(H8WA,H8WB,H7WA,H7WB,H6WA,H6WB,H5WA,H5WB,H3WA,H3WB,H4WA,H4WB,H1WA,H1WB,
 H2WA,H2WB,H9WA,H9WB,H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C3(H3), C6(H6)
;
_shelx_res_checksum              65295
_shelx_hkl_checksum              14659
_shelx_fab_checksum              88626
_olex2_submission_special_instructions 'No special instructions were received'