Engineering copper plasmonic chirality <i>via</i> ligand-induced dissolution for enantioselective recognition of amino acids.
Maniappan, Sonia; Dutta, Camelia; Cheran, Arunima; Solís, Diego M; Kumar, Jatish; Chemical science 15 (2024) 7121–7129; doi:10.1039/d4sc00477a

data_1571444
_publ_section_title
;
 Engineering copper plasmonic chirality <i>via</i> ligand-induced
 dissolution for enantioselective recognition of amino acids.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7121
_journal_page_last               7129
_journal_paper_doi               10.1039/d4sc00477a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C2.571 H3.286 Cu0.143 N0.857 O0.571, 0.286[H2O]'
_chemical_formula_sum            'C2.57 H3.86 Cu0.14 N0.86 O0.86'
_chemical_formula_weight         69.63
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            42
_cell_length_a                   10.8811(12)
_cell_length_b                   10.8811(12)
_cell_length_c                   31.653(5)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.160
_cell_volume                     3245.6(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX II CC'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            109156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         2.161
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             1525
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0637P)^2^+6.8041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5791
_reflns_number_total             6074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00477a2.cif
_cod_data_source_block           mo_0618lhis_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1571444--1571445.cif.'
_cod_original_cell_volume        3245.5(9)
_cod_database_code               1571444
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.742
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.92(2)
 0.08(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00M(H00M)
3.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00C), C00L(H00D,H00E), C00Q(H00L,H00O)
3.c Aromatic/amide H refined with riding coordinates:
 N008(H008), N00B(H00B), C00G(H00G), C00H(H00H), C00N(H00N), C00P(H00P)
3.d Idealised Me refined as rotating group:
 C00O(H00F,H00J,H00K), C00U(H00Q,H00R,H00S), C00V(H00T,H00U,H00V)
;
_shelx_res_checksum              59908
_shelx_fab_checksum              29072
_olex2_submission_special_instructions 'No special instructions were received'