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_7240259
_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_formula_sum            'C12 H55 Cu4 N12 O42.5 Si W11'
_chemical_formula_weight         3352.28
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.397(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.900(5)
_cell_length_b                   23.208(6)
_cell_length_c                   26.175(7)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.19
_cell_volume                     11410(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2186
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79061
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.084
_exptl_absorpt_coefficient_mu    23.658
_exptl_absorpt_correction_T_max  0.201
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_description       plate
_exptl_crystal_F_000             11960
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.604
_refine_diff_density_min         -3.964
_refine_diff_density_rms         0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         20131
_refine_ls_number_restraints     589
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+834.4990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14380
_reflns_number_total             20131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01904f2.cif
_cod_data_source_block           a01
_cod_depositor_comments
'Adding full bibliography for 7240257--7240259.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H55 Cu4 N12 O42.50 Si W11'
_cod_database_code               7240259
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.201
_shelx_res_checksum              68106