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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300630.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_4300630
loop_
_publ_author_name
'Dickie, Diane A.'
'Schatte, Gabriele'
'Jennings, Michael C.'
'Jenkins, Hilary A.'
'Khoo, Sarah Y. L.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Structure of Organic and Metal-Organic Networks Based on a
 Bifunctionalm-Terphenyl Carboxylic Acid
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1646
_journal_page_last               1655
_journal_paper_doi               10.1021/ic051690g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C20 H14 O4, C10 H8 N2'
_chemical_formula_sum            'C30 H22 N2 O4'
_chemical_formula_weight         474.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.6730(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4550(2)
_cell_length_b                   13.3910(3)
_cell_length_c                   19.0530(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2383.61(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.322
_cod_depositor_comments
;
 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300630
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N41 N 0.91323(16) 0.40971(12) 0.54256(9) 0.0344(4) Uani 1 1 d . . .
N51 N 0.19225(16) 0.26096(12) 0.30888(9) 0.0359(4) Uani 1 1 d . . .
O11 O 0.92991(14) 0.19051(10) 0.23620(8) 0.0376(3) Uani 1 1 d . . .
H1 H 1.036(2) 0.2157(15) 0.2660(12) 0.045 Uiso 1 1 d . . .
O12 O 0.91871(14) 0.21765(11) 0.34934(8) 0.0413(4) Uani 1 1 d . . .
O13 O 0.19062(14) 0.06674(10) 0.13169(8) 0.0390(4) Uani 1 1 d . . .
H3 H 0.094(3) 0.0677(16) 0.0997(13) 0.047 Uiso 1 1 d . . .
O14 O 0.20043(14) 0.14742(12) 0.03204(8) 0.0445(4) Uani 1 1 d . . .
C11 C 0.70568(18) 0.17149(14) 0.23526(11) 0.0298(4) Uani 1 1 d . . .
C12 C 0.64746(19) 0.08594(14) 0.25246(11) 0.0309(4) Uani 1 1 d . . .
C13 C 0.50042(19) 0.06802(13) 0.20980(11) 0.0310(4) Uani 1 1 d . . .
H13 H 0.4590 0.0119 0.2223 0.037 Uiso 1 1 calc . . .
C14 C 0.41487(19) 0.13129(13) 0.14951(11) 0.0299(4) Uani 1 1 d . . .
C15 C 0.47384(19) 0.21592(14) 0.13380(11) 0.0312(4) Uani 1 1 d . . .
H15 H 0.4143 0.2593 0.0926 0.037 Uiso 1 1 calc . . .
C16 C 0.61782(19) 0.23873(14) 0.17678(11) 0.0302(4) Uani 1 1 d . . .
C17 C 0.86351(19) 0.19506(14) 0.28053(11) 0.0311(4) Uani 1 1 d . . .
C18 C 0.25722(19) 0.11471(14) 0.09864(11) 0.0302(4) Uani 1 1 d . . .
C21 C 0.73851(19) 0.01363(14) 0.31421(11) 0.0346(4) Uani 1 1 d . . .
C22 C 0.7003(2) -0.01615(17) 0.37215(13) 0.0487(6) Uani 1 1 d . . .
H22 H 0.6147 0.0084 0.3716 0.058 Uiso 1 1 calc . . .
C23 C 0.7866(3) -0.08143(18) 0.43059(15) 0.0592(7) Uani 1 1 d . . .
H23 H 0.7609 -0.0997 0.4708 0.071 Uiso 1 1 calc . . .
C24 C 0.9086(3) -0.12019(18) 0.43135(16) 0.0625(7) Uani 1 1 d . . .
H24 H 0.9673 -0.1648 0.4718 0.075 Uiso 1 1 calc . . .
C25 C 0.9449(3) -0.0937(2) 0.37303(18) 0.0660(7) Uani 1 1 d . . .
H25 H 1.0282 -0.1214 0.3725 0.079 Uiso 1 1 calc . . .
C26 C 0.8615(2) -0.02718(17) 0.31506(14) 0.0511(6) Uani 1 1 d . . .
H26 H 0.8884 -0.0091 0.2753 0.061 Uiso 1 1 calc . . .
C31 C 0.67011(19) 0.33450(14) 0.15897(11) 0.0321(4) Uani 1 1 d . . .
C32 C 0.6318(2) 0.36011(16) 0.08152(12) 0.0448(5) Uani 1 1 d . . .
H32 H 0.5770 0.3147 0.0407 0.054 Uiso 1 1 calc . . .
C33 C 0.6722(3) 0.45063(19) 0.06293(14) 0.0614(7) Uani 1 1 d . . .
H33 H 0.6456 0.4669 0.0096 0.074 Uiso 1 1 calc . . .
C34 C 0.7511(3) 0.51766(18) 0.12162(15) 0.0630(7) Uani 1 1 d . . .
H34 H 0.7789 0.5799 0.1088 0.076 Uiso 1 1 calc . . .
C35 C 0.7892(3) 0.49376(16) 0.19872(13) 0.0503(6) Uani 1 1 d . . .
H35 H 0.8433 0.5398 0.2392 0.060 Uiso 1 1 calc . . .
C36 C 0.7491(2) 0.40300(15) 0.21771(12) 0.0372(5) Uani 1 1 d . . .
H36 H 0.7756 0.3873 0.2711 0.045 Uiso 1 1 calc . . .
C41 C 0.8734(2) 0.35846(16) 0.47608(12) 0.0377(5) Uani 1 1 d . . .
H41 H 0.9448 0.3410 0.4603 0.045 Uiso 1 1 calc . . .
C42 C 0.7345(2) 0.32938(16) 0.42900(11) 0.0363(5) Uani 1 1 d . . .
H42 H 0.7125 0.2914 0.3829 0.044 Uiso 1 1 calc . . .
C43 C 0.62641(18) 0.35562(13) 0.44910(10) 0.0288(4) Uani 1 1 d . . .
C44 C 0.66777(19) 0.40887(15) 0.51830(12) 0.0359(5) Uani 1 1 d . . .
H44 H 0.5984 0.4281 0.5350 0.043 Uiso 1 1 calc . . .
C45 C 0.8100(2) 0.43397(15) 0.56296(12) 0.0379(5) Uani 1 1 d . . .
H45 H 0.8357 0.4701 0.6103 0.045 Uiso 1 1 calc . . .
C51 C 0.23456(19) 0.29832(14) 0.38062(11) 0.0331(4) Uani 1 1 d . . .
H51 H 0.1668 0.3026 0.4010 0.040 Uiso 1 1 calc . . .
C52 C 0.37199(19) 0.33108(15) 0.42672(11) 0.0322(4) Uani 1 1 d . . .
H52 H 0.3966 0.3579 0.4773 0.039 Uiso 1 1 calc . . .
C53 C 0.47523(18) 0.32508(13) 0.39938(11) 0.0288(4) Uani 1 1 d . . .
C54 C 0.4289(2) 0.28789(17) 0.32388(12) 0.0421(5) Uani 1 1 d . . .
H54 H 0.4938 0.2834 0.3016 0.051 Uiso 1 1 calc . . .
C55 C 0.2894(2) 0.25761(18) 0.28134(13) 0.0464(5) Uani 1 1 d . . .
H55 H 0.2604 0.2330 0.2296 0.056 Uiso 1 1 calc . . .
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
N41 C41 1.333(2) . ?
N41 C45 1.341(2) . ?
N51 C51 1.331(2) . ?
N51 C55 1.337(2) . ?
O11 C17 1.314(2) . ?
O11 H1 1.05(2) . ?
O12 C17 1.210(2) . ?
O13 C18 1.299(2) . ?
O13 H3 0.92(2) . ?
O14 C18 1.216(2) . ?
C11 C12 1.403(3) . ?
C11 C16 1.406(3) . ?
C11 C17 1.513(2) . ?
C12 C13 1.400(3) . ?
C12 C21 1.491(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C18 1.507(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C31 1.492(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.387(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.377(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 C53 1.489(2) . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C51 C52 1.377(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(3) . ?
C54 C55 1.374(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660695
2 PubChem 86226986
