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_7242339
_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 H28 Co4 Cr2 Mo12 N8 O64), 6(H2 O)'
_chemical_formula_sum            'C10 H26 Co2 Cr Mo6 N4 O38'
_chemical_formula_weight         1555.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-12-03
_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                 108.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6306(6)
_cell_length_b                   17.2039(10)
_cell_length_c                   14.0285(8)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.42
_cell_volume                     2437.3(2)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15318
_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         26.379
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             4978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00185j2.cif
_cod_data_source_block           y_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242334--7242339.cif.'
_cod_database_code               7242339
_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.a Everything fixed:
 O3W, H3WA, H3WB, O2W, H2WA, H2WB
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Rotating group:
 O5W(H5WA,H5WB), O4W(H4WA,H4WB)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
;
_shelx_res_checksum              42670
_shelx_hkl_checksum              41850
_shelx_fab_checksum              11561
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'