#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544420.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_1544420
loop_
_publ_author_name
'Robertson, Ellen J.'
'Proulx, Caroline'
'Su, Jessica K.'
'Garcia, Rita L.'
'Yoo, Stan'
'Nehls, Eric M.'
'Connolly, Michael D.'
'Taravati, Laudann'
'Zuckermann, Ronald N.'
_publ_section_title
;
 Molecular Engineering of the Peptoid Nanosheet Hydrophobic Core.
;
_journal_issue                   45
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              11946
_journal_paper_doi               10.1021/acs.langmuir.6b02735
_journal_volume                  32
_journal_year                    2016
_chemical_formula_sum            'C22 H26 N2 O2'
_chemical_formula_weight         350.45
_chemical_name_common            0334-84-03
_chemical_name_systematic        zuckermann29
_space_group.centring_type       P
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.997(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6897(11)
_cell_length_b                   5.9729(7)
_cell_length_c                   16.0765(17)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.53
_cell_volume                     930.30(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10643
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.335
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0520
_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/[σ²(Fo²)+(0.0649P)²+0.2597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1128
_reflns_number_total             1676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la6b02735_si_008.cif
_cod_data_source_block           zuckermann29
_cod_depositor_comments
;Adding full bibliography for 1544416--1544422.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               1544420
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.998
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.93149(19) 0.6802(3) 0.54377(11) 0.0217(5) Uani 1 1 d . .
C2 C 0.91720(18) 0.3120(3) 0.47416(12) 0.0233(5) Uani 1 1 d . .
H2A H 0.8665 0.2942 0.4206 0.028 Uiso 1 1 calc R U
H2B H 0.8996 0.1760 0.5075 0.028 Uiso 1 1 calc R U
C3 C 0.71204(18) 0.4848(4) 0.53784(11) 0.0236(5) Uani 1 1 d . .
H3A H 0.6626 0.4030 0.4928 0.028 Uiso 1 1 calc R U
H3B H 0.6720 0.6370 0.5412 0.028 Uiso 1 1 calc R U
C4 C 0.69097(18) 0.3638(3) 0.62021(11) 0.0246(5) Uani 1 1 d . .
H4A H 0.7350 0.2143 0.6180 0.029 Uiso 1 1 calc R U
H4B H 0.7361 0.4497 0.6658 0.029 Uiso 1 1 calc R U
C5 C 0.53978(19) 0.3370(3) 0.63818(11) 0.0220(5) Uani 1 1 d . .
C6 C 0.46881(19) 0.1438(3) 0.61471(11) 0.0238(5) Uani 1 1 d . .
H6 H 0.5163 0.0271 0.5871 0.029 Uiso 1 1 calc R U
C7 C 0.32935(19) 0.1197(3) 0.63125(11) 0.0256(5) Uani 1 1 d . .
H7 H 0.2831 -0.0135 0.6144 0.031 Uiso 1 1 calc R U
C8 C 0.25591(19) 0.2856(3) 0.67173(11) 0.0233(5) Uani 1 1 d . .
C9 C 0.32751(19) 0.4787(3) 0.69478(11) 0.0237(5) Uani 1 1 d . .
H9 H 0.2801 0.5954 0.7225 0.028 Uiso 1 1 calc R U
C10 C 0.46663(18) 0.5041(3) 0.67807(11) 0.0216(5) Uani 1 1 d . .
H10 H 0.5126 0.6381 0.6942 0.026 Uiso 1 1 calc R U
C11 C 0.10605(19) 0.2569(4) 0.69241(13) 0.0323(6) Uani 1 1 d . .
H11A H 0.0966 0.2463 0.7529 0.049 Uiso 1 1 calc R U
H11B H 0.0705 0.1198 0.6663 0.049 Uiso 1 1 calc R U
H11C H 0.0534 0.3859 0.6715 0.049 Uiso 1 1 calc R U
N1 N 0.85837(15) 0.5019(3) 0.51749(9) 0.0213(4) Uani 1 1 d . .
O1 O 0.88059(14) 0.8382(2) 0.58246(8) 0.0307(4) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 N1 123.37(17) . .
O1 C1 C2 118.18(17) . 3_766
N1 C1 C2 118.45(17) . 3_766
N1 C2 C1 117.43(16) . 3_766
N1 C2 H2A 107.9 . .
C1 C2 H2A 107.9 3_766 .
N1 C2 H2B 107.9 . .
C1 C2 H2B 107.9 3_766 .
H2A C2 H2B 107.2 . .
N1 C3 C4 111.82(15) . .
N1 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 111.23(15) . .
C5 C4 H4A 109.4 . .
C3 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C10 C5 C6 117.87(17) . .
C10 C5 C4 121.23(18) . .
C6 C5 C4 120.90(17) . .
C7 C6 C5 120.77(18) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C6 121.61(19) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C9 117.30(17) . .
C7 C8 C11 121.78(18) . .
C9 C8 C11 120.90(18) . .
C10 C9 C8 121.33(18) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C5 121.12(18) . .
C9 C10 H10 119.4 . .
C5 C10 H10 119.4 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C1 N1 C2 124.10(15) . .
C1 N1 C3 119.51(15) . .
C2 N1 C3 116.25(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.238(2) .
C1 N1 1.343(2) .
C1 C2 1.500(3) 3_766
C2 N1 1.453(2) .
C2 C1 1.500(3) 3_766
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.464(2) .
C3 C4 1.526(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.507(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.388(3) .
C5 C6 1.392(3) .
C6 C7 1.389(3) .
C6 H6 0.9500 .
C7 C8 1.388(3) .
C7 H7 0.9500 .
C8 C9 1.393(3) .
C8 C11 1.505(3) .
C9 C10 1.387(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
