Application of temperature-controlled chiral hybrid structures constructed from copper(ii)-monosubstituted Keggin polyoxoanions and copper(ii)-organoamine complexes in enantioselective sensing of tartaric acid
Yang, Mu-Xiu; Zhou, Meng-Jie; Cao, Jia-Peng; Han, Ye-Min; Hong, Ya-Lin; Xu, Yan; RSC Advances 10 (2020) 13759–13765; doi:10.1039/D0RA01904F

data_7240257
_publ_section_title
;
 Application of temperature-controlled chiral hybrid structures
 constructed from copper(ii)-monosubstituted Keggin polyoxoanions and
 copper(ii)-organoamine complexes in enantioselective sensing of tartaric
 acid
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              13759
_journal_page_last               13765
_journal_paper_doi               10.1039/D0RA01904F
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration D
_chemical_formula_sum            'C10 H58 Cu4 N10 O48 Si W11'
_chemical_formula_weight         3391.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.383(4)
_cell_angle_beta                 111.028(4)
_cell_angle_gamma                108.089(4)
_cell_formula_units_Z            1
_cell_length_a                   10.970(4)
_cell_length_b                   12.408(4)
_cell_length_c                   12.818(4)
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.20
_cell_volume                     1451.3(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10382
_diffrn_reflns_point_group_measured_fraction_full 0.758
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.816
_exptl_absorpt_coefficient_mu    23.257
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.880
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.557
_refine_diff_density_min         -2.926
_refine_diff_density_rms         0.424
_refine_ls_abs_structure_details
;
 Flack x determined using 2282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+1.9479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_full    0.538
_reflns_Friedel_fraction_max     0.528
_reflns_number_gt                7384
_reflns_number_total             8081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01904f2.cif
_cod_data_source_block           gjy-30r2
_cod_depositor_comments
'Adding full bibliography for 7240257--7240259.cif.'
_cod_database_code               7240257
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.204
_shelx_res_checksum              56544