#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:59:05 +0200 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/11/33/4113388.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_4113388
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            'C19 H32 N7 O4 P'
_chemical_formula_weight         453.480
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-09-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-09-09
_cell_angle_alpha                110.13(1)
_cell_angle_beta                 92.23(1)
_cell_angle_gamma                112.60(1)
_cell_formula_units_Z            2
_cell_length_a                   10.462(1)
_cell_length_b                   10.576(1)
_cell_length_c                   11.877(1)
_cell_volume                     1116.7(2)
_cod_data_source_file            ja0284852B-3_s3_1.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        1116.7(82)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'P N7 O4 C19 H32'
_cod_database_code               4113388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.6322 0.3890 0.2862 1.000 2 i d Uani ?
N2 N 1.1136 0.7288 0.1105 1.000 2 i d Uani ?
O3 O 0.5294 0.3715 0.3685 1.000 2 i d Uani ?
O4 O 0.9083 0.7315 -0.1348 1.000 2 i d Uani ?
O5 O 1.3804 0.9382 0.3878 1.000 2 i d Uani ?
N6 N 1.2680 0.6850 0.2912 1.000 2 i d Uani ?
O7 O 0.9120 0.5446 -0.0932 1.000 2 i d Uani ?
N8 N 1.2910 0.5051 0.3454 1.000 2 i d Uani ?
N9 N 1.4275 0.7497 0.4673 1.000 2 i d Uani ?
C10 C 0.9514 0.6805 -0.0701 1.000 2 i d Uani ?
N11 N 0.7383 0.3073 0.2793 1.000 2 i d Uani ?
C12 C 1.0604 0.7840 0.0429 1.000 2 i d Uani ?
C13 C 1.2132 0.8434 0.2096 1.000 2 i d Uani ?
C14 C 1.3309 0.6490 0.3703 1.000 2 i d Uani ?
C15 C 1.2213 0.9747 0.2025 1.000 2 i d Uani ?
H15 H 1.2702 1.0681 0.2604 1.000 2 i d Uiso 0.06730
C16 C 1.2933 0.8277 0.3018 1.000 2 i d Uani ?
C17 C 1.1254 0.9382 0.0998 1.000 2 i d Uani ?
H17 H 1.1152 1.0122 0.0699 1.000 2 i d Uiso 0.05498
N18 N 0.7369 0.5656 0.3318 1.000 2 i d Uani ?
N19 N 0.5478 0.3176 0.1454 1.000 2 i d Uani ?
C20 C 0.6045 0.2781 0.0352 1.000 2 i d Uani ?
H20A H 0.6052 0.1814 0.0150 1.000 2 i d Uiso 0.04000
H20B H 0.7004 0.3509 0.0469 1.000 2 i d Uiso 0.04000
C21 C 0.4129 0.3199 0.1143 1.000 2 i d Uani ?
H21A H 0.4211 0.4210 0.1464 1.000 2 i d Uiso 0.04000
H21B H 0.3412 0.2613 0.1478 1.000 2 i d Uiso 0.04000
C22 C 0.8716 0.3697 0.3646 1.000 2 i d Uani ?
H22A H 0.8684 0.4354 0.4439 1.000 2 i d Uiso 0.04000
H22B H 0.9492 0.4256 0.3341 1.000 2 i d Uiso 0.04000
C23 C 0.6842 0.1441 0.2281 1.000 2 i d Uani ?
H23A H 0.5924 0.0990 0.2471 1.000 2 i d Uiso 0.04000
H23B H 0.6758 0.1059 0.1399 1.000 2 i d Uiso 0.04000
C24 C 0.8039 0.8180 0.4133 1.000 2 i d Uani ?
H24A H 0.8628 0.8975 0.4895 1.000 2 i d Uiso 0.04000
H24B H 0.7372 0.8477 0.3832 1.000 2 i d Uiso 0.04000
C25 C 0.5130 0.2751 -0.0620 1.000 2 i d Uani ?
H25A H 0.4985 0.1931 -0.1380 1.000 2 i d Uiso 0.04000
H25B H 0.5537 0.3673 -0.0747 1.000 2 i d Uiso 0.04000
C26 C 0.8892 0.2427 0.3741 1.000 2 i d Uani ?
H26A H 0.9825 0.2499 0.3619 1.000 2 i d Uiso 0.04000
H26B H 0.8790 0.2415 0.4546 1.000 2 i d Uiso 0.04000
C27 C 0.8906 0.7873 0.3237 1.000 2 i d Uani ?
H27A H 0.8849 0.8306 0.2648 1.000 2 i d Uiso 0.04000
H27B H 0.9885 0.8299 0.3640 1.000 2 i d Uiso 0.04000
C28 C 0.7866 0.1139 0.2850 1.000 2 i d Uani ?
H28A H 0.7393 0.0439 0.3218 1.000 2 i d Uiso 0.04000
H28B H 0.8311 0.0685 0.2233 1.000 2 i d Uiso 0.04000
C29 C 0.3770 0.2560 -0.0192 1.000 2 i d Uani ?
H29A H 0.3325 0.3073 -0.0483 1.000 2 i d Uiso 0.04000
H29B H 0.3126 0.1515 -0.0491 1.000 2 i d Uiso 0.04000
C30 C 0.8379 0.6285 0.2631 1.000 2 i d Uani ?
H30A H 0.9145 0.5982 0.2631 1.000 2 i d Uiso 0.04000
H30B H 0.7921 0.5953 0.1791 1.000 2 i d Uiso 0.04000
C31 C 0.7299 0.6822 0.4321 1.000 2 i d Uani ?
H31A H 0.7742 0.6885 0.5083 1.000 2 i d Uiso 0.04000
H31B H 0.6323 0.6647 0.4353 1.000 2 i d Uiso 0.04000
H41 H 1.0942 0.6415 0.0900 1.000 2 i d Uiso 0.04543
H42 H 1.2330 0.4354 0.2777 1.000 2 i d Uiso 0.05414
H43 H 1.2211 0.6242 0.2333 1.000 2 i d Uiso 0.05851
H45 H 1.3374 0.4808 0.3849 1.000 2 i d Uiso 0.06837
H46 H 1.4469 0.7170 0.5131 1.000 2 i d Uiso 0.07265
H47 H 1.4375 0.8369 0.4789 1.000 2 i d Uiso 0.06584
loop_
_atom_type_symbol
_atom_type_radius_bond
P 1.200
N 1.200
O 1.200
C 1.200
H 1.200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139119455
