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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300633.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_4300633
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         'C50 H36 Cu N2 O8'
_chemical_formula_sum            'C50 H36 Cu N2 O8'
_chemical_formula_weight         856.35
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2170(2)
_cell_length_b                   12.9640(3)
_cell_length_c                   18.7630(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4187.92(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.358
_cod_depositor_comments
;
 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07
;
_cod_database_code               4300633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.5000 0.5000 0.0000 0.02634(11) Uani 1 2 d S . .
N41 N 0.39033(10) 0.54442(14) -0.01534(9) 0.0294(4) Uani 1 1 d . . .
O11 O 0.47239(8) 0.42023(11) 0.08616(7) 0.0296(3) Uani 1 1 d . . .
O12 O 0.37294(9) 0.31720(12) 0.05659(7) 0.0352(4) Uani 1 1 d . . .
O13 O 0.37983(9) 0.21988(13) 0.42625(8) 0.0423(4) Uani 1 1 d . . .
H1 H 0.3883(15) 0.1971(19) 0.4804(14) 0.051 Uiso 1 1 d . . .
O14 O 0.49375(8) 0.14175(12) 0.40854(8) 0.0360(4) Uani 1 1 d . . .
C11 C 0.42532(12) 0.30778(15) 0.17330(10) 0.0248(4) Uani 1 1 d . . .
C12 C 0.36924(12) 0.33703(15) 0.22344(10) 0.0270(4) Uani 1 1 d . . .
C13 C 0.37606(12) 0.30101(16) 0.29311(10) 0.0295(5) Uani 1 1 d . . .
H13 H 0.3387 0.3212 0.3276 0.035 Uiso 1 1 calc . . .
C14 C 0.43625(12) 0.23626(16) 0.31298(10) 0.0272(4) Uani 1 1 d . . .
C15 C 0.49103(12) 0.20635(15) 0.26291(11) 0.0280(5) Uani 1 1 d . . .
H15 H 0.5322 0.1618 0.2766 0.034 Uiso 1 1 calc . . .
C16 C 0.48626(12) 0.24100(16) 0.19275(11) 0.0272(5) Uani 1 1 d . . .
C17 C 0.42298(12) 0.35161(15) 0.09825(10) 0.0256(4) Uani 1 1 d . . .
C18 C 0.44077(12) 0.19497(16) 0.38733(11) 0.0289(5) Uani 1 1 d . . .
C21 C 0.30140(13) 0.40475(17) 0.20651(11) 0.0337(5) Uani 1 1 d . . .
C22 C 0.29937(17) 0.50492(19) 0.23286(15) 0.0509(7) Uani 1 1 d . . .
H22 H 0.3439 0.5328 0.2557 0.061 Uiso 1 1 calc . . .
C23 C 0.2333(2) 0.5640(3) 0.22617(17) 0.0732(10) Uani 1 1 d . . .
H23 H 0.2331 0.6325 0.2441 0.088 Uiso 1 1 calc . . .
C24 C 0.1689(2) 0.5264(3) 0.19458(18) 0.0792(12) Uani 1 1 d . . .
H24 H 0.1233 0.5675 0.1914 0.095 Uiso 1 1 calc . . .
C25 C 0.16951(18) 0.4259(3) 0.16645(17) 0.0807(11) Uani 1 1 d . . .
H25 H 0.1245 0.3987 0.1439 0.097 Uiso 1 1 calc . . .
C26 C 0.23690(16) 0.3665(2) 0.17190(14) 0.0534(7) Uani 1 1 d . . .
H26 H 0.2383 0.2994 0.1516 0.064 Uiso 1 1 calc . . .
C31 C 0.54389(13) 0.20508(16) 0.13894(11) 0.0325(5) Uani 1 1 d . . .
C32 C 0.62281(14) 0.21464(18) 0.15123(13) 0.0415(6) Uani 1 1 d . . .
H32 H 0.6406 0.2428 0.1950 0.050 Uiso 1 1 calc . . .
C33 C 0.67636(16) 0.1834(2) 0.10004(17) 0.0553(7) Uani 1 1 d . . .
H33 H 0.7304 0.1902 0.1089 0.066 Uiso 1 1 calc . . .
C34 C 0.6510(2) 0.1430(2) 0.03681(16) 0.0642(9) Uani 1 1 d . . .
H34 H 0.6876 0.1238 0.0013 0.077 Uiso 1 1 calc . . .
C35 C 0.5729(2) 0.1297(2) 0.02424(15) 0.0623(8) Uani 1 1 d . . .
H35 H 0.5557 0.0996 -0.0192 0.075 Uiso 1 1 calc . . .
C36 C 0.51936(16) 0.1604(2) 0.07508(13) 0.0484(7) Uani 1 1 d . . .
H36 H 0.4655 0.1511 0.0664 0.058 Uiso 1 1 calc . . .
C41 C 0.35809(14) 0.53759(17) -0.08015(12) 0.0353(5) Uani 1 1 d . . .
H41 H 0.3896 0.5178 -0.1194 0.042 Uiso 1 1 calc . . .
C42 C 0.28075(15) 0.5583(2) -0.09168(14) 0.0466(6) Uani 1 1 d . . .
H42 H 0.2590 0.5503 -0.1379 0.056 Uiso 1 1 calc . . .
C43 C 0.23538(15) 0.5907(2) -0.03592(16) 0.0503(7) Uani 1 1 d . . .
H43 H 0.1819 0.6057 -0.0431 0.060 Uiso 1 1 calc . . .
C44 C 0.26813(14) 0.60109(19) 0.03018(14) 0.0438(6) Uani 1 1 d . . .
H44 H 0.2382 0.6251 0.0694 0.053 Uiso 1 1 calc . . .
C45 C 0.34543(13) 0.57601(17) 0.03874(12) 0.0356(5) Uani 1 1 d . . .
H45 H 0.3677 0.5814 0.0849 0.043 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
Cu1 O11 1.9771(13) 5_665 ?
Cu1 O11 1.9771(13) . ?
Cu1 N41 1.9948(18) 5_665 ?
Cu1 N41 1.9948(18) . ?
N41 C45 1.340(3) . ?
N41 C41 1.340(3) . ?
O11 C17 1.252(2) . ?
O12 C17 1.246(2) . ?
O13 C18 1.319(3) . ?
O13 H1 1.07(3) . ?
O14 C18 1.211(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.408(3) . ?
C11 C17 1.519(3) . ?
C12 C13 1.393(3) . ?
C12 C21 1.495(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 C18 1.496(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C31 1.490(3) . ?
C21 C26 1.379(4) . ?
C21 C22 1.390(3) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
