Supramolecular tryptophan-zipper forms a tripeptide as a regular proton transporter
Podder, Debasish; Sasmal, Supriya; Maji, Krishnendu; Haldar, Debasish; CrystEngComm 18 (2016) 4109–; doi:10.1039/C5CE02005K

data_7223834
_publ_section_title
;
 Supramolecular tryptophan-zipper forms a tripeptide as a regular proton
 transporter
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4109
_journal_paper_doi               10.1039/C5CE02005K
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H38 N4 O6'
_chemical_formula_sum            'C26 H38 N4 O6'
_chemical_formula_weight         502.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.792(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5276(8)
_cell_length_b                   11.0184(8)
_cell_length_c                   12.8075(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1459.36(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6459
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.018
_diffrn_reflns_theta_min         2.954
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       needle
_exptl_crystal_F_000             540.0
_exptl_crystal_size_max          0.4856
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.2584
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(1)
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.272
_reflns_Friedel_fraction_full    0.330
_reflns_Friedel_fraction_max     0.259
_reflns_number_gt                2155
_reflns_number_total             4468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02005k2.cif
_cod_data_source_block           dp1
_cod_depositor_comments
'Adding full bibliography for 7223834--7223835.cif.'
_cod_database_code               7223834
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C6(H014), C21(H023)
2.b Secondary CH2 refined with riding coordinates:
 C7(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H003), N4(H008), N1(H009), N2(H011), C9(H016), C14(H020), C15(H021),
 C12(H022), C13(H025)
2.d Idealised Me refined as rotating group:
 C19(H01A,H01B,H01C), C18(H02C,H02A,H02B), C22(H02D,H02E,H02F), C2(H03A,H03B,
 H03C), C1(H03D,H03E,H03F), C24(H0BA,H0BB,H0BC), C3(H03G,H03H,H03I), C26(H1A,
 H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2014/7