#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544418.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_1544418
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            'C20 H21 Cl N2 O2'
_chemical_formula_weight         356.84
_chemical_name_common            383_35
_chemical_name_systematic        zuckermann27
_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                 91.7930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5375(4)
_cell_length_b                   5.77150(10)
_cell_length_c                   8.0452(2)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      2.26
_cell_volume                     906.74(3)
_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      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         2.0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.307
_diffrn_reflns_theta_min         2.262
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0481
_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)+(0.0411P)²+0.5974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1322
_reflns_number_total             1647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la6b02735_si_004.cif
_cod_data_source_block           zuckermann27
_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               1544418
#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   0.857
_shelx_estimated_absorpt_t_max   0.943
#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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.96362(9) 0.3334(3) 0.3964(2) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.96272(9) 0.6995(3) 0.5521(2) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.9357 0.7063 0.6541 0.039 Uiso 1 1 calc R U . . .
H2B H 0.9582 0.8522 0.4968 0.039 Uiso 1 1 calc R U . . .
C3 C 0.85944(9) 0.5587(3) 0.3966(2) 0.0332(4) Uani 1 1 d . . . . .
H3A H 0.8503 0.4910 0.2850 0.040 Uiso 1 1 calc R U . . .
H3B H 0.8493 0.7266 0.3898 0.040 Uiso 1 1 calc R U . . .
C4 C 0.81195(10) 0.4466(4) 0.5198(2) 0.0431(5) Uani 1 1 d . . . . .
H4A H 0.8233 0.2800 0.5308 0.052 Uiso 1 1 calc R U . . .
H4B H 0.8191 0.5197 0.6303 0.052 Uiso 1 1 calc R U . . .
C5 C 0.73803(9) 0.4724(4) 0.4640(2) 0.0367(5) Uani 1 1 d . . . . .
C6 C 0.70767(10) 0.3071(4) 0.3599(3) 0.0450(5) Uani 1 1 d . . . . .
H6 H 0.7336 0.1767 0.3269 0.054 Uiso 1 1 calc R U . . .
C7 C 0.64060(11) 0.3292(5) 0.3039(3) 0.0547(6) Uani 1 1 d . . . . .
H7 H 0.6207 0.2151 0.2324 0.066 Uiso 1 1 calc R U . A 1
C8 C 0.60290(11) 0.5156(5) 0.3515(3) 0.0566(7) Uani 0.5 1 d . . P B 1
C8A C 0.60290(11) 0.5156(5) 0.3515(3) 0.0566(7) Uani 0.5 1 d . . P B 2
H8A H 0.5565 0.5300 0.3138 0.068 Uiso 0.5 1 calc R U P B 2
C9 C 0.63163(12) 0.6826(5) 0.4537(3) 0.0570(6) Uani 1 1 d . . . . .
H9 H 0.6053 0.8126 0.4860 0.068 Uiso 1 1 calc R U . B 1
C10 C 0.69893(11) 0.6606(4) 0.5094(3) 0.0484(5) Uani 1 1 d . . . . .
H10 H 0.7186 0.7764 0.5798 0.058 Uiso 1 1 calc R U . . .
N1 N 0.93186(7) 0.5273(3) 0.44269(17) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.93531(7) 0.1827(2) 0.31039(18) 0.0464(4) Uani 1 1 d . . . . .
Cl1 Cl 0.51956(6) 0.5386(4) 0.2757(2) 0.1120(8) Uani 0.5 1 d . . P B 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'
Cl Cl 0.3639 0.7018 '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 122.89(17) . .
O1 C1 C2 118.47(17) . 3_766
N1 C1 C2 118.63(15) . 3_766
N1 C2 C1 117.38(15) . 3_766
N1 C2 H2A 108.0 . .
C1 C2 H2A 108.0 3_766 .
N1 C2 H2B 108.0 . .
C1 C2 H2B 108.0 3_766 .
H2A C2 H2B 107.2 . .
N1 C3 C4 112.75(15) . .
N1 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N1 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C5 C4 C3 111.22(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 117.98(18) . .
C10 C5 C4 122.1(2) . .
C6 C5 C4 119.91(19) . .
C7 C6 C5 121.1(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C8A C7 C6 119.8(2) . .
C8 C7 C6 119.8(2) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 120.4(2) . .
C7 C8 Cl1 118.2(2) . .
C9 C8 Cl1 121.3(2) . .
C7 C8A C9 120.4(2) . .
C7 C8A H8A 119.8 . .
C9 C8A H8A 119.8 . .
C8A C9 C10 119.7(2) . .
C8 C9 C10 119.7(2) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C5 121.0(2) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
C1 N1 C2 123.77(15) . .
C1 N1 C3 119.10(15) . .
C2 N1 C3 116.78(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.232(2) .
C1 N1 1.338(2) .
C1 C2 1.497(2) 3_766
C2 N1 1.447(2) .
C2 C1 1.497(2) 3_766
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.462(2) .
C3 C4 1.523(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.506(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.383(3) .
C5 C6 1.390(3) .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 C8A 1.365(3) .
C7 C8 1.365(3) .
C7 H7 0.9500 .
C8 C9 1.376(4) .
C8 Cl1 1.726(2) .
C8A C9 1.376(4) .
C8A H8A 0.9500 .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
