Aromatic Oligoamide Foldamers as Versatile Scaffolds for Induced Circularly Polarized Luminescence at Adjustable Wavelengths
Merlet, Eric; Moreno, Kevin; Tron, Arnaud; McClenaghan, Nathan D.; Kauffmann, Brice; Ferrand, Yann; OLIVIER, Céline; Chemical Communications  (2019) –; doi:10.1039/C9CC04697F

data_7123908
_publ_section_title
;
 Aromatic Oligoamide Foldamers as Versatile Scaffolds for Induced
 Circularly Polarized Luminescence at Adjustable Wavelengths
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04697F
_journal_year                    2019
_chemical_formula_moiety         '3(C H Cl3), C6 H14, C71 H61 N9 O10'
_chemical_formula_sum            'C80 H78 Cl9 N9 O10'
_chemical_formula_weight         1644.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                78.3760(10)
_cell_angle_beta                 82.129(2)
_cell_angle_gamma                88.2630(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4624(3)
_cell_length_b                   17.3266(2)
_cell_length_c                   17.4125(3)
_cell_measurement_reflns_used    15424
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.492
_cell_measurement_theta_min      2.604
_cell_volume                     3940.80(12)
_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      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku FRX AFC10'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.492
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_min  0.43893
_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    1.386
_exptl_crystal_description       needle
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00035(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         15424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1371P)^2^+6.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14927
_reflns_number_total             15424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04697f2.cif
_cod_data_source_block           aa-q4fluo_a
_cod_database_code               7123908
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.339
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02T-C02Y
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C022(H022), C02G(H02J), C02I(H6AA), C02P(H7AA), C02R(H8AA), C02T(H02Z)
3.b Secondary CH2 refined with riding coordinates:
 C01Z(H01A,H01C), C02B(H02B,H02C), C02N(H02V,H02W), C02S(H1AA,HB), C02U(H2AA,
 HC), C02V(H3AA,HD), C02X(H4AA,HG)
3.c Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C010(H010), C014(H014), C015(H015), C01B(H01B), C01D(H01D),
 C01F(H01F), C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C01R(H01R),
 C01S(H01S), C01U(H01U), C01W(H01W), C020(H020), C023(H023), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02C(H02D), C02D(H02E),
 C02F(H02I), C02H(H02K), C02L(H02R), C02O(H02X)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C02E(H02F,H02G,H02H), C02J(H02L,H02M,H02N), C02K(H02O,H02P,
 H02Q), C02M(H02S,H02T,H02U), C02Q(H02Y,H,HA), C02W(H02,HE,HF), C02Y(H0AA,HH,
 HI), C02Z(H5AA,HJ,HK)
;