#------------------------------------------------------------------------------
#$Date: 2018-09-09 18:24:52 +0200 (dom 09 de sep de 2018) $
#$Revision: 210648 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103705.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_7103705
loop_
_publ_author_name
'Haldar, Debasish'
'Banerjee, Arijit'
'Drew, Michael G. B.'
'Das, Apurba Kumar'
'Banerjee, Arindam'
_publ_section_title
;
 First crystallographic signature of an acyclic peptide nanorod: molecular
 mechanism of nanorod formation by a self-assembled tetrapeptide
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1406
_journal_page_last               1407
_journal_paper_doi               10.1039/b302472p
_journal_year                    2003
_chemical_formula_sum            'C22 H40 N4 O7'
_chemical_formula_weight         472.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.167(15)
_cell_length_b                   15.61(2)
_cell_length_c                   19.07(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2729(7)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8809
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2613
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302472p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7103705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 1.1837(7) 0.2733(3) 0.1053(3) 0.0765(16) Uani 1 d . . .
O1 O 1.2912(5) 0.3286(3) 0.1208(2) 0.0986(13) Uani 1 d . . .
C1 C 1.3401(11) 0.3290(6) 0.1919(4) 0.146(3) Uani 1 d . . .
H1A H 1.4062 0.3759 0.1989 0.175 Uiso 1 calc R . .
H1B H 1.3891 0.2761 0.2020 0.175 Uiso 1 calc R . .
H1C H 1.2578 0.3353 0.2227 0.175 Uiso 1 calc R . .
O2 O 1.1344(5) 0.2245(2) 0.1474(2) 0.1134(15) Uani 1 d . . .
C3 C 1.1369(8) 0.2831(3) 0.0304(3) 0.0926(18) Uani 1 d . . .
H3A H 1.0383 0.2614 0.0255 0.111 Uiso 1 calc R . .
H3B H 1.1999 0.2484 0.0011 0.111 Uiso 1 calc R . .
C4 C 1.1411(8) 0.3756(3) 0.0039(3) 0.0851(17) Uani 1 d . . .
H4A H 1.2383 0.3986 0.0108 0.102 Uiso 1 calc R . .
H4B H 1.1206 0.3761 -0.0460 0.102 Uiso 1 calc R . .
N5 N 1.0365(6) 0.4299(2) 0.0397(2) 0.0694(11) Uani 1 d . . .
H5 H 1.0651 0.4622 0.0736 0.083 Uiso 1 calc R . .
C6 C 0.8957(8) 0.4302(3) 0.0205(2) 0.0725(15) Uani 1 d . . .
O6 O 0.8507(6) 0.3868(2) -0.0302(2) 0.1043(14) Uani 1 d . . .
C7 C 0.7889(6) 0.4901(3) 0.0585(2) 0.0686(14) Uani 1 d . . .
C71 C 0.6381(7) 0.4480(4) 0.0619(3) 0.0972(18) Uani 1 d . . .
H71A H 0.6088 0.4308 0.0157 0.117 Uiso 1 calc R . .
H71B H 0.5687 0.4882 0.0803 0.117 Uiso 1 calc R . .
H71C H 0.6423 0.3987 0.0919 0.117 Uiso 1 calc R . .
C72 C 0.7782(8) 0.5713(3) 0.0137(3) 0.0890(18) Uani 1 d . . .
H72A H 0.7464 0.5565 -0.0327 0.107 Uiso 1 calc R . .
H72B H 0.8721 0.5983 0.0112 0.107 Uiso 1 calc R . .
H72C H 0.7093 0.6101 0.0345 0.107 Uiso 1 calc R . .
N8 N 0.8413(4) 0.5167(2) 0.12867(16) 0.0555(9) Uani 1 d . . .
H8 H 0.8625 0.5698 0.1347 0.067 Uiso 1 calc R . .
C9 C 0.8582(5) 0.4637(2) 0.1836(2) 0.0542(11) Uani 1 d . . .
O9 O 0.8439(4) 0.38477(16) 0.17902(14) 0.0674(9) Uani 1 d . . .
C10 C 0.8931(5) 0.5049(2) 0.2545(2) 0.0472(10) Uani 1 d . . .
H10 H 0.9563 0.4650 0.2800 0.057 Uiso 1 calc R . .
N11 N 0.9714(4) 0.58511(19) 0.24882(18) 0.0511(9) Uani 1 d . . .
H11 H 0.9341 0.6305 0.2670 0.061 Uiso 1 calc R . .
C100 C 0.7543(5) 0.5179(3) 0.2996(2) 0.0575(12) Uani 1 d . . .
H100 H 0.7850 0.5460 0.3432 0.069 Uiso 1 calc R . .
C12 C 1.1008(5) 0.5907(3) 0.2159(2) 0.0542(11) Uani 1 d . . .
O12 O 1.1585(4) 0.52879(17) 0.18643(16) 0.0662(9) Uani 1 d . . .
C13 C 1.1801(5) 0.6768(2) 0.2214(2) 0.0536(11) Uani 1 d . . .
C131 C 1.2457(6) 0.6814(3) 0.2958(3) 0.0744(15) Uani 1 d . . .
H13A H 1.3088 0.6332 0.3032 0.089 Uiso 1 calc R . .
H13B H 1.1685 0.6804 0.3298 0.089 Uiso 1 calc R . .
H13C H 1.3005 0.7334 0.3007 0.089 Uiso 1 calc R . .
C132 C 1.2981(6) 0.6834(3) 0.1649(3) 0.0771(15) Uani 1 d . . .
H13D H 1.3615 0.6346 0.1679 0.093 Uiso 1 calc R . .
H13E H 1.3538 0.7348 0.1720 0.093 Uiso 1 calc R . .
H13F H 1.2532 0.6850 0.1195 0.093 Uiso 1 calc R . .
N14 N 1.0749(4) 0.74749(19) 0.21500(18) 0.0521(9) Uani 1 d . . .
H14 H 1.0709 0.7855 0.2476 0.063 Uiso 1 calc R . .
C15 C 0.9844(5) 0.7546(2) 0.1595(2) 0.0529(11) Uani 1 d . . .
O15 O 0.9658(4) 0.69914(18) 0.11542(15) 0.0677(9) Uani 1 d . . .
O16 O 0.9173(4) 0.83300(17) 0.15963(14) 0.0616(9) Uani 1 d . . .
C17 C 0.8097(6) 0.8558(3) 0.1049(2) 0.0641(13) Uani 1 d . . .
C171 C 0.7693(8) 0.9490(3) 0.1252(3) 0.098(2) Uani 1 d . . .
H17A H 0.6885 0.9680 0.0972 0.117 Uiso 1 calc R . .
H17B H 0.8516 0.9858 0.1171 0.117 Uiso 1 calc R . .
H17C H 0.7430 0.9511 0.1739 0.117 Uiso 1 calc R . .
C172 C 0.8786(9) 0.8522(5) 0.0323(3) 0.114(2) Uani 1 d . . .
H17D H 0.8154 0.8796 -0.0010 0.137 Uiso 1 calc R . .
H17E H 0.8929 0.7935 0.0189 0.137 Uiso 1 calc R . .
H17F H 0.9710 0.8811 0.0331 0.137 Uiso 1 calc R . .
C173 C 0.6766(6) 0.7974(3) 0.1099(3) 0.0888(16) Uani 1 d . . .
H17G H 0.7059 0.7391 0.1022 0.107 Uiso 1 calc R . .
H17H H 0.6064 0.8137 0.0750 0.107 Uiso 1 calc R . .
H17I H 0.6338 0.8026 0.1556 0.107 Uiso 1 calc R . .
C101 C 0.6433(6) 0.5779(4) 0.2638(3) 0.0893(17) Uani 1 d . . .
H1A' H 0.6918 0.6294 0.2490 0.107 Uiso 1 calc R . .
H1B' H 0.5671 0.5921 0.2963 0.107 Uiso 1 calc R . .
H1C' H 0.6020 0.5496 0.2237 0.107 Uiso 1 calc R . .
C102 C 0.6851(7) 0.4325(3) 0.3202(3) 0.0801(15) Uani 1 d . . .
H2A H 0.6045 0.4427 0.3513 0.096 Uiso 1 calc R . .
H2B H 0.7563 0.3975 0.3435 0.096 Uiso 1 calc R . .
H2C H 0.6511 0.4036 0.2789 0.096 Uiso 1 calc R . .
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
_geom_angle_publ_flag
O2 C2 O1 122.6(6) . . ?
O2 C2 C3 126.6(6) . . ?
O1 C2 C3 110.7(5) . . ?
C2 O1 C1 116.2(5) . . ?
C2 C3 C4 113.8(4) . . ?
N5 C4 C3 112.3(5) . . ?
C6 N5 C4 120.6(4) . . ?
O6 C6 N5 121.8(5) . . ?
O6 C6 C7 119.0(6) . . ?
N5 C6 C7 119.1(4) . . ?
N8 C7 C72 107.0(3) . . ?
N8 C7 C6 112.9(4) . . ?
C72 C7 C6 106.3(4) . . ?
N8 C7 C71 112.0(4) . . ?
C72 C7 C71 108.7(5) . . ?
C6 C7 C71 109.6(4) . . ?
C9 N8 C7 124.7(3) . . ?
O9 C9 N8 123.0(4) . . ?
O9 C9 C10 120.1(4) . . ?
N8 C9 C10 116.9(3) . . ?
N11 C10 C9 113.7(3) . . ?
N11 C10 C100 109.6(3) . . ?
C9 C10 C100 111.9(4) . . ?
C12 N11 C10 121.9(3) . . ?
C102 C100 C101 111.7(4) . . ?
C102 C100 C10 111.7(4) . . ?
C101 C100 C10 112.0(4) . . ?
O12 C12 N11 122.6(4) . . ?
O12 C12 C13 120.9(4) . . ?
N11 C12 C13 116.3(3) . . ?
N14 C13 C132 110.8(3) . . ?
N14 C13 C12 110.0(4) . . ?
C132 C13 C12 110.3(3) . . ?
N14 C13 C131 107.3(3) . . ?
C132 C13 C131 111.6(4) . . ?
C12 C13 C131 106.8(3) . . ?
C15 N14 C13 122.0(3) . . ?
O15 C15 N14 124.7(4) . . ?
O15 C15 O16 125.0(4) . . ?
N14 C15 O16 110.4(3) . . ?
C15 O16 C17 120.8(3) . . ?
O16 C17 C172 110.9(5) . . ?
O16 C17 C173 110.2(4) . . ?
C172 C17 C173 111.5(4) . . ?
O16 C17 C171 102.0(4) . . ?
C172 C17 C171 111.2(4) . . ?
C173 C17 C171 110.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 O2 1.195(6) . ?
C2 O1 1.343(7) . ?
C2 C3 1.499(8) . ?
O1 C1 1.428(8) . ?
C3 C4 1.529(7) . ?
C4 N5 1.450(7) . ?
N5 C6 1.342(7) . ?
C6 O6 1.249(6) . ?
C6 C7 1.535(8) . ?
C7 N8 1.482(6) . ?
C7 C72 1.532(7) . ?
C7 C71 1.531(8) . ?
N8 C9 1.343(5) . ?
C9 O9 1.242(5) . ?
C9 C10 1.532(6) . ?
C10 N11 1.447(5) . ?
C10 C100 1.550(6) . ?
N11 C12 1.345(6) . ?
C100 C102 1.528(7) . ?
C100 C101 1.543(7) . ?
C12 O12 1.236(5) . ?
C12 C13 1.531(6) . ?
C13 N14 1.471(5) . ?
C13 C132 1.530(7) . ?
C13 C131 1.542(7) . ?
N14 C15 1.349(5) . ?
C15 O15 1.218(5) . ?
C15 O16 1.370(5) . ?
O16 C17 1.480(5) . ?
C17 C172 1.522(8) . ?
C17 C173 1.526(8) . ?
C17 C171 1.551(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198879
