α-Helicomimetic foldamers as electron transfer mediators
Pulka-Ziach, Karolina; Sęk, Sławomir; Nanoscale  (2017) –; doi:10.1039/C7NR05209J

data_1546946
_publ_section_title
;
 \a-Helicomimetic foldamers as electron transfer mediators
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/C7NR05209J
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C45 H68 N10 O5 S'
_chemical_formula_weight         861.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-07-17 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8373(6)
_cell_length_b                   35.4652(15)
_cell_length_c                   9.5082(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      59.1147
_cell_measurement_theta_min      3.4285
_cell_volume                     4666.1(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24071
_diffrn_reflns_theta_full        59.11
_diffrn_reflns_theta_max         59.11
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.321
_refine_ls_abs_structure_details
;
Flack x determined using 2526 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.088(14)
_refine_ls_extinction_coef       0.00063(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0768
_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^)+18.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                6253
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nr05209j2.cif
_cod_data_source_block           I
_cod_database_code               1546946