#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:59:05 +0200 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/11/33/4113389.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_4113389
loop_
_publ_author_name
'Carsten Schmuck'
'Wolfgang Wienand'
_publ_section_title
;
 Highly Stable Self-Assembly in Water: Ion Pair Driven Dimerization of a
 Guanidiniocarbonyl Pyrrole Carboxylate Zwitterion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              452
_journal_page_last               459
_journal_paper_doi               10.1021/ja028485+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C26 H39 N3 O5'
_chemical_formula_weight         473.611
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             02-09-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-09-09
_cell_angle_alpha                90.000
_cell_angle_beta                 97.83(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   37.752(1)
_cell_length_b                   4.815(1)
_cell_length_c                   28.406(1)
_cell_volume                     5115.4(11)
_cod_data_source_file            ja0284852B-3_s3_2.cif
_cod_data_source_block           compound_10
_cod_original_cell_volume        5115.4(71)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'O5 N3 C26 H39'
_cod_database_code               4113389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
O1 O 0.1857 0.2267 0.4466 1.000 8 f d Uani ?
O2 O 0.2383 0.5738 0.6830 1.000 8 f d Uani ?
O3 O 0.2273 0.5534 0.4617 1.000 8 f d Uani ?
O4 O 0.1590 0.3554 0.6675 1.000 8 f d Uani ?
N5 N 0.3077 1.1919 0.6430 1.000 8 f d Uani ?
O6 O 0.1207 0.0869 0.5355 1.000 8 f d Uani ?
N7 N 0.2654 0.8477 0.6307 1.000 8 f d Uani ?
N8 N 0.2261 0.5365 0.5547 1.000 8 f d Uani ?
C9 C 0.2043 0.3639 0.5264 1.000 8 f d Uani ?
C10 C 0.1840 0.2041 0.5544 1.000 8 f d Uani ?
C11 C 0.2421 0.6386 0.6421 1.000 8 f d Uani ?
C12 C 0.1260 0.4168 0.6381 1.000 8 f d Uani ?
H12A H 0.1128 0.2470 0.6297 1.000 8 f d Uiso 0.04000
H12B H 0.1305 0.5082 0.6091 1.000 8 f d Uiso 0.04000
C13 C 0.3310 1.3721 0.7176 1.000 8 f d Uani ?
H13 H 0.3461 1.4942 0.7361 1.000 8 f d Uiso 0.04000
C14 C 0.0718 0.6593 0.7375 1.000 8 f d Uani ?
H14A H 0.0521 0.7389 0.7162 1.000 8 f d Uiso 0.04000
H14B H 0.0875 0.8103 0.7494 1.000 8 f d Uiso 0.04000
C15 C 0.2057 0.3834 0.4746 1.000 8 f d Uani ?
C16 C 0.1955 0.2884 0.6024 1.000 8 f d Uani ?
C17 C 0.1115 0.2824 0.4981 1.000 8 f d Uani ?
H17A H 0.1139 0.1960 0.4679 1.000 8 f d Uiso 0.04000
H17B H 0.1277 0.4391 0.5024 1.000 8 f d Uiso 0.04000
C18 C 0.3096 1.1920 0.7398 1.000 8 f d Uani ?
H18 H 0.3106 1.1938 0.7727 1.000 8 f d Uiso 0.04000
C19 C 0.1820 0.1717 0.6460 1.000 8 f d Uani ?
H19A H 0.1691 0.0011 0.6373 1.000 8 f d Uiso 0.04000
H19B H 0.2023 0.1252 0.6693 1.000 8 f d Uiso 0.04000
C20 C 0.2865 1.0128 0.6632 1.000 8 f d Uani ?
C21 C 0.0741 0.3825 0.4974 1.000 8 f d Uani ?
H21A H 0.0580 0.2246 0.4948 1.000 8 f d Uiso 0.04000
H21B H 0.0720 0.4766 0.5271 1.000 8 f d Uiso 0.04000
C22 C 0.1570 -0.0126 0.5382 1.000 8 f d Uani ?
H22A H 0.1610 -0.0786 0.5071 1.000 8 f d Uiso 0.04000
H22B H 0.1602 -0.1687 0.5600 1.000 8 f d Uiso 0.04000
C23 C 0.2215 0.4920 0.6022 1.000 8 f d Uani ?
C24 C 0.3526 1.5533 0.6435 1.000 8 f d Uani ?
H24A H 0.3699 1.4425 0.6301 1.000 8 f d Uiso 0.04000
H24B H 0.3648 1.6855 0.6653 1.000 8 f d Uiso 0.04000
H24C H 0.3379 1.6500 0.6186 1.000 8 f d Uiso 0.04000
C25 C 0.3303 1.3741 0.6687 1.000 8 f d Uani ?
C26 C 0.2871 1.0126 0.7130 1.000 8 f d Uani ?
H26 H 0.2725 0.8926 0.7273 1.000 8 f d Uiso 0.04000
C27 C 0.1046 0.6061 0.6664 1.000 8 f d Uani ?
H27A H 0.0838 0.6734 0.6456 1.000 8 f d Uiso 0.04000
H27B H 0.1192 0.7657 0.6771 1.000 8 f d Uiso 0.04000
C28 C 0.0149 0.8667 0.4091 1.000 8 f d Uani ?
H28A H 0.0218 0.7833 0.3806 1.000 8 f d Uiso 0.04000
H28B H 0.0289 1.0352 0.4154 1.000 8 f d Uiso 0.04000
C29 C 0.0920 0.4660 0.7095 1.000 8 f d Uani ?
H29A H 0.0768 0.3096 0.6988 1.000 8 f d Uiso 0.04000
H29B H 0.1127 0.3947 0.7300 1.000 8 f d Uiso 0.04000
C30 C 0.0248 0.6687 0.4501 1.000 8 f d Uani ?
H30A H 0.0197 0.7573 0.4791 1.000 8 f d Uiso 0.04000
H30B H 0.0097 0.5052 0.4450 1.000 8 f d Uiso 0.04000
C31 C 0.0385 0.7220 0.8091 1.000 8 f d Uani ?
H31A H 0.0297 0.6206 0.8342 1.000 8 f d Uiso -1.50000
H31B H 0.0189 0.8099 0.7896 1.000 8 f d Uiso -1.50000
H31C H 0.0552 0.8608 0.8224 1.000 8 f d Uiso -1.50000
C32 C 0.0633 0.5784 0.4567 1.000 8 f d Uani ?
H32A H 0.0782 0.7428 0.4613 1.000 8 f d Uiso 0.04000
H32B H 0.0682 0.4897 0.4276 1.000 8 f d Uiso 0.04000
C33 C -0.0241 0.9457 0.3992 1.000 8 f d Uani ?
H33A H -0.0277 1.0691 0.3724 1.000 8 f d Uiso -1.50000
H33B H -0.0311 1.0368 0.4266 1.000 8 f d Uiso -1.50000
H33C H -0.0383 0.7815 0.3923 1.000 8 f d Uiso -1.50000
C34 C 0.0570 0.5254 0.7792 1.000 8 f d Uani ?
H34A H 0.0765 0.4360 0.7993 1.000 8 f d Uiso 0.04000
H34B H 0.0401 0.3818 0.7670 1.000 8 f d Uiso 0.04000
H1 H 0.2453 0.6361 0.5409 1.000 8 f d Uiso 0.06225
H3 H 0.2712 0.8828 0.5858 1.000 8 f d Uiso 0.10770
H4 H 0.1871 0.2659 0.4112 1.000 8 f d Uiso 0.11005
loop_
_atom_type_symbol
_atom_type_radius_bond
O 1.200
N 1.200
C 1.200
H 1.200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101225710
