#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544422.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_1544422
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            0334-107-2
_chemical_name_systematic        zuckermann30
_space_group.centring_type       P
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3119(2)
_cell_length_b                   7.3309(2)
_cell_length_c                   22.1215(5)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.59
_cell_volume                     1834.46(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_refln_scan_rate          20
_diffrn_refln_scan_width         2.0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_min         3.997
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0423
_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)+(0.0375P)²+1.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1337
_reflns_number_total             1680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la6b02735_si_006.cif
_cod_data_source_block           zuckermann30
_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               1544422
#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   0.956
_shelx_estimated_absorpt_t_max   0.987
#END Tags that were not found in dictionaries
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'
'-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_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 0.59248(14) 0.8647(2) 0.49185(7) 0.0256(4) Uani 1 1 d . .
C2 C 0.40360(14) 0.9996(2) 0.45727(8) 0.0266(4) Uani 1 1 d . .
H2A H 0.3321 0.9233 0.4625 0.032 Uiso 1 1 calc R U
H2B H 0.3941 1.0678 0.4190 0.032 Uiso 1 1 calc R U
C3 C 0.50100(15) 0.7497(2) 0.40032(7) 0.0277(4) Uani 1 1 d . .
H3A H 0.5828 0.7201 0.3877 0.033 Uiso 1 1 calc R U
H3B H 0.4606 0.8078 0.3656 0.033 Uiso 1 1 calc R U
C4 C 0.43649(16) 0.5735(2) 0.41675(8) 0.0314(4) Uani 1 1 d . .
H4A H 0.4766 0.5158 0.4516 0.038 Uiso 1 1 calc R U
H4B H 0.3546 0.6030 0.4291 0.038 Uiso 1 1 calc R U
C5 C 0.43305(16) 0.4401(2) 0.36495(8) 0.0291(4) Uani 1 1 d . .
C6 C 0.33267(18) 0.4392(3) 0.32735(8) 0.0356(5) Uani 1 1 d . .
H6 H 0.2689 0.5192 0.3360 0.043 Uiso 1 1 calc R U
C7 C 0.3252(2) 0.3248(3) 0.27836(10) 0.0520(6) Uani 1 1 d . .
H7 H 0.2575 0.3273 0.2530 0.062 Uiso 1 1 calc R U
C8 C 0.4174(3) 0.2056(3) 0.26622(10) 0.0580(7) Uani 1 1 d . .
H8 H 0.4127 0.1252 0.2326 0.070 Uiso 1 1 calc R U
C9 C 0.5152(2) 0.2041(3) 0.30267(10) 0.0512(6) Uani 1 1 d . .
H9 H 0.5775 0.1211 0.2941 0.061 Uiso 1 1 calc R U
C10 C 0.52574(17) 0.3217(3) 0.35217(9) 0.0391(5) Uani 1 1 d . .
C11 C 0.6336(2) 0.3149(3) 0.39091(13) 0.0611(7) Uani 1 1 d . .
H11A H 0.6109 0.2865 0.4326 0.092 Uiso 1 1 calc R U
H11B H 0.6736 0.4334 0.3898 0.092 Uiso 1 1 calc R U
H11C H 0.6872 0.2203 0.3758 0.092 Uiso 1 1 calc R U
N1 N 0.50490(12) 0.87854(19) 0.45088(6) 0.0259(3) Uani 1 1 d . .
O1 O 0.67080(10) 0.74886(18) 0.48853(6) 0.0335(3) 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 0.0181 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 N1 122.82(16) . .
O1 C1 C2 118.74(15) . 5_676
N1 C1 C2 118.42(15) . 5_676
N1 C2 C1 116.94(14) . 5_676
N1 C2 H2A 108.1 . .
C1 C2 H2A 108.1 5_676 .
N1 C2 H2B 108.1 . .
C1 C2 H2B 108.1 5_676 .
H2A C2 H2B 107.3 . .
N1 C3 C4 112.22(13) . .
N1 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N1 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 112.34(14) . .
C5 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
C10 C5 C6 119.04(18) . .
C10 C5 C4 122.69(17) . .
C6 C5 C4 118.25(17) . .
C7 C6 C5 121.3(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 119.4(2) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 119.9(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 121.6(2) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C5 C10 C9 118.7(2) . .
C5 C10 C11 121.4(2) . .
C9 C10 C11 119.9(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C1 N1 C2 124.02(14) . .
C1 N1 C3 119.17(14) . .
C2 N1 C3 116.33(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.229(2) .
C1 N1 1.347(2) .
C1 C2 1.503(2) 5_676
C2 N1 1.456(2) .
C2 C1 1.503(2) 5_676
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.465(2) .
C3 C4 1.527(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.507(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.390(3) .
C5 C6 1.408(3) .
C6 C7 1.373(3) .
C6 H6 0.9500 .
C7 C8 1.387(4) .
C7 H7 0.9500 .
C8 C9 1.369(4) .
C8 H8 0.9500 .
C9 C10 1.399(3) .
C9 H9 0.9500 .
C10 C11 1.492(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
