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_1571445
_publ_section_title
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 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         '0.143(C18 H23 Cu N6 O4), 0.429[H2O]'
_chemical_formula_sum            'C2.571 H4.146 Cu0.143 N0.857 O'
_chemical_formula_weight         72.150
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_Int_Tables_number      154
_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                   10.9067(8)
_cell_length_b                   10.9067(8)
_cell_length_c                   31.970(4)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.159
_cell_measurement_theta_min      2.247
_cell_volume                     3293.5(5)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_device_type  'BRUKER APEX IICCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            57692
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1656 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.4383.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       plate
_exptl_crystal_F_000             1587.467
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.7346
_refine_diff_density_min         -0.9333
_refine_diff_density_rms         0.1534
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.103(8)
_refine_ls_d_res_high            0.7166
_refine_ls_d_res_low             9.4455
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0320
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+9.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.982
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              44
_reflns_limit_l_min              -44
_reflns_number_gt                5755
_reflns_number_total             6172
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc00477a2.cif
_cod_data_source_block           mo_cu_his2_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1571444--1571445.cif.'
_cod_original_sg_symbol_Hall     ' P 32 2"'
_cod_original_formula_sum        'C2.571 H4.146 Cu0.143 N0.857 O1'
_cod_database_code               1571445
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.978(4)
 0.022(4)
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:
 C00L(H00L), C00Q(H00Q)
3.b Secondary CH2 refined with riding coordinates:
 C00P(H00f,H00g), C00S(H00h,H00j), C00U(H00k,H00o)
3.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00C(H00C), C00I(H00I), C00M(H00M), C00N(H00N), C00R(H00R)
3.d Idealised Me refined as rotating group:
 C00O(H00a,H00d,H00e), C00V(H00p,H00s,H00t), C00W(H00u,H00v,H00w)
;
_olex2_submission_special_instructions 'No special instructions were received'