Light-mediated chiroptical switching of an achiral foldamer host in presence of a carbohydrate guest.
Pramanik, Susnata; Kauffmann, Brice; Hecht, Stefan; Ferrand, Yann; Huc, Ivan; Chemical communications (Cambridge, England) 57 (2021) 93–96; doi:10.1039/d0cc06484j

data_7127558
_publ_section_title
;
 Light-mediated chiroptical switching of an achiral foldamer host in
 presence of a carbohydrate guest.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              93
_journal_page_last               96
_journal_paper_doi               10.1039/d0cc06484j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C174 H168 Cl2 Mg N32 O26 S2, F6 P, C H2 Cl2, 3(C6 H14), H2 O, C6 H12'
_chemical_formula_sum            'C199 H226 Cl4 F6 Mg N32 O27 P S2'
_chemical_formula_weight         3873.30
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                70.680(3)
_cell_angle_beta                 82.045(3)
_cell_angle_gamma                68.219(3)
_cell_formula_units_Z            2
_cell_length_a                   19.9465(7)
_cell_length_b                   20.6535(6)
_cell_length_c                   29.5300(9)
_cell_measurement_reflns_used    23977
_cell_measurement_temperature    130
_cell_measurement_theta_max      68.3200
_cell_measurement_theta_min      2.4690
_cell_volume                     10659.0(7)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            140060
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.872
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             4082
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2512
_refine_ls_number_reflns         38563
_refine_ls_number_restraints     2179
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0909
_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^)+(0.1835P)^2^+3.6819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23810
_reflns_number_total             38563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06484j2.cif
_cod_data_source_block           sp_01_058yf_b_a
_cod_depositor_comments
'Adding full bibliography for 7127557--7127559.cif.'
_cod_database_code               7127558
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C07C-C06S
 1.54 with sigma of 0.02
 C7G-C12 = C7H-C12 = C7H-C074 = C079-C074 = C079-C070
 1.54 with sigma of 0.02
 C06U-C06O = C06Q-C06O = C06X-C06Q = C073-C06X = C07F-C073
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C06R, C053, C05U, C045
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C07C, C06S, C072, C067, O1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C8, C1, C06A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H06O(0.75) H06P(0.75) H06Q(0.25) H06R(0.25) C075(0.6666)
 H07D(0.6666) H07E(0.6666) H07F(0.6666) C078(0.6666) H078(0.6666) C07E(0.6666)
 H07J(0.6666) H07K(0.6666) H07L(0.6666) C1(0.33333) H1(0.33333) C2(0.33333)
 H2A(0.33333) H2B(0.33333) H2C(0.33333) C8(0.33333) H8A(0.33333) H8B(0.33333)
 H8C(0.33333)
5.a Free rotating group:
 O06K(H6CA,HN)
5.b Ternary CH refined with riding coordinates:
 C03G(H03G), C03K(H03K), C053(H053), C057(H057), C05F(H05J), C05P(H05U),
 C05V(H05), C05X(H1AA), C06D(H06Y), C06M(H7AA), C06S(H9AA), C078(H078), C1(H1)
5.c Secondary CH2 refined with riding coordinates:
 C044(H04A,H04B), C045(H04C,H04D), C046(H04E,H04F), C04Y(H04N,H04O), C051(H05A,
 H05B), C054(H05C,H05D), C05N(H05Q,H05R), C05O(H05S,H05T), C05R(H05W,H05X),
 C05S(H05Y,H), C05W(H0AA,HC), C067(H06G,H06H), C06A(H06O,H06P), C06A(H06Q,H06R),
  C06H(H5CA,HJ), C06I(H5AA,HK), C06N(H5BA,HQ), C06O(H8BA,HR), C06P(H6BA,HS),
 C06Q(H9BA,HT), C06X(H1CA,H1DA), C071(H07Z,H6DA), C073(H07O,H07P), C074(H07W,
 H07X), C076(H07M,H07N), C077(H07,H7DA), C079(H07Y,H8DA), C7H(H7HA,H7HB),
 C9(H9A,H9B), C12(H12A,H12B)
5.d Aromatic/amide H refined with riding coordinates:
 N00W(H00W), N014(H014), N018(H018), N01B(H01B), N01C(H01C), N01D(H01D),
 N01I(H01I), N01M(H01M), N01O(H01O), N01R(H01R), N01X(H01X), N01Y(H01Y),
 C025(H025), C02A(H02A), C02J(H02J), C02O(H02O), C02W(H02W), C02Z(H02Z),
 C035(H035), C036(H036), C03C(H03C), C03L(H03L), C03N(H03N), C03P(H03P),
 C03Q(H03Q), C03S(H03S), C03X(H03X), C040(H040), C043(H043), C047(H047),
 C048(H048), C04D(H04G), C04F(H04H), C04G(H04I), C04H(H04J), C04J(H04K),
 C04K(H04L), C04M(H04M), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S),
 C04T(H04T), C04V(H04V), C04W(H04W), C04X(H04X), C04Z(H04Z), C055(H055),
 C058(H058), C059(H059), C05D(H05H), C05E(H05I), C05G(H05K), C05I(H05L),
 C05J(H05M), C05Q(H05V), C05Y(H2AA), C05Z(H3AA), C060(H060), C061(H061),
 C062(H062), C064(H064), C07A(H2CA), C07I(H4CA)
5.e Idealised Me refined as rotating group:
 C05A(H05E,H05F,H05G), C05L(H05N,H05O,H05P), C05U(H05Z,HA,HB), C065(H06A,H06B,
 H06C), C066(H06D,H06E,H06F), C068(H06I,H06J,H06K), C069(H06L,H06M,H06N),
 C06B(H06S,H06T,H06U), C06C(H06V,H06W,H06X), C06E(H06Z,HD,HE), C06F(H06,HF,HG),
 C06G(H4AA,HH,HI), C06J(H4BA,HL,HM), C06L(H6AA,HO,HP), C06R(H8AA,HU,HV),
 C06T(H0BA,HW,HX), C06U(H0CA,HY,HZ), C06V(H7BA,H7CA,H8CA), C06W(H1BA,H9CA,H0DA),
  C06Y(H2BA,H2DA,H3DA), C06Z(H3BA,H4DA,H5DA), C070(H07T,H07U,H07V), C072(H07A,
 H07B,H07C), C075(H07D,H07E,H07F), C07B(H3CA,H9DA,H0EA), C07C(H07G,H07H,H07I),
 C07E(H07J,H07K,H07L), C07F(H07Q,H07R,H07S), C7G(H7GA,H7GB,H7GC), C26(H26A,H26B,
 H26C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              36609
_shelx_fab_checksum              85456
_olex2_submission_original_sample_id mol1-MgCl2
_olex2_submission_special_instructions 'No special instructions were received'