#------------------------------------------------------------------------------
#$Date: 2020-03-04 03:45:40 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8000415
loop_
_publ_author_name
'Xue, Shixin'
'Zhang, Nan'
'Hu, Xiaoling'
'Zeng, Yongfei'
'Zhang, Jingbo'
'Xing, Pengyao'
'Zhao, Yanli'
_publ_section_title
;
 Self-Assembly Evolution of N-Terminal Aromatic Amino Acids with
 Transient Supramolecular Chirality.
;
_journal_issue                   4
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1490
_journal_page_last               1496
_journal_paper_doi               10.1021/acs.jpclett.0c00033
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C18 H17 N O5'
_chemical_formula_weight         327.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3855(2)
_cell_length_b                   9.2351(3)
_cell_length_c                   24.6276(8)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      66.4814
_cell_measurement_theta_min      5.1149
_cell_volume                     1679.75(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20151
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details
;

Flack x determined using 1172 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0315
_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/[σ²(Fo²)+(0.0425P)²+0.1764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2884
_reflns_number_total             2961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz0c00033_si_002.cif
_cod_data_source_block           zhao141s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 8000415.cif.
;
_cod_database_code               8000415
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.8418(3) 0.3113(2) 0.10195(8) 0.0443(5) Uani d . . 1
H H1A 0.814848 0.216998 0.086621 0.053 Uiso calc U R 1
H H1B 0.972241 0.321321 0.104804 0.053 Uiso calc U R 1
C C2 0.7646(3) 0.4301(2) 0.06623(7) 0.0397(4) Uani d . . 1
H H2 0.632131 0.429352 0.068667 0.048 Uiso calc U R 1
C C3 0.8341(3) 0.5802(2) 0.07860(8) 0.0386(4) Uani d . . 1
C C4 0.8218(3) 0.6609(2) 0.12595(8) 0.0465(5) Uani d . . 1
H H4 0.767578 0.621782 0.156727 0.056 Uiso calc U R 1
C C5 0.8911(3) 0.8005(3) 0.12695(10) 0.0560(6) Uani d . . 1
H H5 0.882974 0.855123 0.158585 0.067 Uiso calc U R 1
C C6 0.9722(3) 0.8593(3) 0.08133(12) 0.0624(6) Uani d . . 1
H H6 1.016843 0.953391 0.082465 0.075 Uiso calc U R 1
C C7 0.9874(3) 0.7793(3) 0.03405(11) 0.0562(6) Uani d . . 1
H H7 1.042823 0.818805 0.003553 0.067 Uiso calc U R 1
C C8 0.9189(3) 0.6395(2) 0.03267(8) 0.0420(4) Uani d . . 1
C C9 0.9130(3) 0.5321(2) -0.01115(8) 0.0438(4) Uani d . . 1
C C10 0.9794(3) 0.5382(3) -0.06399(9) 0.0577(6) Uani d . . 1
H H10 1.041512 0.619362 -0.076313 0.069 Uiso calc U R 1
C C11 0.9512(4) 0.4218(4) -0.09740(10) 0.0667(7) Uani d . . 1
H H11 0.994452 0.424777 -0.132852 0.08 Uiso calc U R 1
C C12 0.8601(4) 0.3003(3) -0.07963(10) 0.0667(7) Uani d . . 1
H H12 0.842685 0.222833 -0.10317 0.08 Uiso calc U R 1
C C13 0.7938(3) 0.2926(3) -0.02653(9) 0.0557(5) Uani d . . 1
H H13 0.732483 0.21088 -0.01437 0.067 Uiso calc U R 1
C C14 0.8217(3) 0.4098(2) 0.00742(8) 0.0427(4) Uani d . . 1
C C15 0.8111(2) 0.22709(18) 0.19158(7) 0.0353(4) Uani d . . 1
C C16 0.7623(2) 0.15078(19) 0.28430(7) 0.0368(4) Uani d . . 1
H H16 0.892729 0.151058 0.291666 0.044 Uiso calc U R 1
C C17 0.7027(3) -0.0028(2) 0.27189(8) 0.0385(4) Uani d . . 1
C C18 0.6624(3) 0.2082(2) 0.33410(8) 0.0487(5) Uani d . . 1
H H18A 0.710101 0.302865 0.343452 0.058 Uiso calc U R 1
H H18B 0.535124 0.219552 0.3254 0.058 Uiso calc U R 1
N N1 0.7255(2) 0.24695(16) 0.23921(6) 0.0388(3) Uani d . D 1
H H1N 0.637(3) 0.312(3) 0.2409(11) 0.058 Uiso d U D 1
O O1 0.75881(18) 0.32579(14) 0.15491(5) 0.0433(3) Uani d . . 1
O O2 0.91971(19) 0.13159(15) 0.18281(6) 0.0444(3) Uani d . . 1
O O3 0.56263(19) -0.03137(15) 0.24833(7) 0.0516(4) Uani d . . 1
O O4 0.8152(2) -0.09925(16) 0.28959(8) 0.0603(5) Uani d . D 1
H H1O 0.774(4) -0.185(3) 0.2810(13) 0.09 Uiso d U D 1
O O5 0.6799(3) 0.1152(2) 0.37927(7) 0.0660(5) Uani d . D 1
H H5O 0.779(4) 0.139(4) 0.3932(15) 0.099 Uiso d U D 1
O O6 0.7456(2) 0.63619(17) 0.26638(8) 0.0617(4) Uani d . D 1
H H3O 0.649(4) 0.582(3) 0.2673(15) 0.092 Uiso d U D 1
H H2O 0.829(4) 0.595(4) 0.2834(14) 0.092 Uiso d U D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 C2 107.22(15)
C3 C2 C1 114.77(16)
C3 C2 C14 102.19(16)
C1 C2 C14 111.00(16)
C4 C3 C8 119.82(19)
C4 C3 C2 129.84(18)
C8 C3 C2 110.33(17)
C3 C4 C5 119.3(2)
C6 C5 C4 120.6(2)
C7 C6 C5 120.6(2)
C6 C7 C8 119.2(2)
C7 C8 C3 120.4(2)
C7 C8 C9 131.2(2)
C3 C8 C9 108.40(17)
C10 C9 C14 120.7(2)
C10 C9 C8 130.5(2)
C14 C9 C8 108.74(17)
C11 C10 C9 118.5(2)
C10 C11 C12 121.4(2)
C11 C12 C13 120.6(2)
C14 C13 C12 118.3(2)
C13 C14 C9 120.5(2)
C13 C14 C2 129.1(2)
C9 C14 C2 110.32(18)
O2 C15 O1 124.46(17)
O2 C15 N1 124.47(16)
O1 C15 N1 111.06(15)
N1 C16 C17 111.39(15)
N1 C16 C18 108.19(15)
C17 C16 C18 110.27(16)
O3 C17 O4 123.96(18)
O3 C17 C16 123.13(17)
O4 C17 C16 112.91(16)
O5 C18 C16 112.17(18)
C15 N1 C16 119.78(15)
C15 O1 C1 114.98(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.447(2)
C1 C2 1.518(3)
C2 C3 1.509(3)
C2 C14 1.520(3)
C3 C4 1.387(3)
C3 C8 1.404(3)
C4 C5 1.388(3)
C5 C6 1.384(4)
C6 C7 1.383(4)
C7 C8 1.387(3)
C8 C9 1.466(3)
C9 C10 1.392(3)
C9 C14 1.392(3)
C10 C11 1.369(4)
C11 C12 1.380(4)
C12 C13 1.398(3)
C13 C14 1.383(3)
C15 O2 1.211(2)
C15 O1 1.340(2)
C15 N1 1.345(3)
C16 N1 1.448(2)
C16 C17 1.517(3)
C16 C18 1.527(3)
C17 O3 1.215(2)
C17 O4 1.294(2)
C18 O5 1.412(3)
