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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100672.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_8100672
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Kong, Zu-Ping'
'Lin, Jian-Li'
_publ_section_title
;
Crystal structure of carbonatobis(1,10-phenanthroline-N,N')copper
(II) heptahydrate, [Cu(C₁₂H₈N₂)₂(CO₃)] · 7H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[Cu(phen)2 (CO3)] . 7H2 O'
_chemical_formula_sum            'C25 H30 Cu N4 O10'
_chemical_formula_weight         610.07
_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                 106.083(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9300(10)
_cell_length_b                   26.346(2)
_cell_length_c                   10.5480(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2651.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.528
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100672
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.60261(2) 0.121417(9) 0.73817(2) 0.02909(13) Uani 1 d . . .
N1 N 0.49996(19) 0.08695(7) 0.56510(18) 0.0324(4) Uani 1 d . . .
N2 N 0.77400(19) 0.09421(7) 0.67842(18) 0.0333(4) Uani 1 d . . .
N3 N 0.72358(18) 0.16199(7) 0.89247(17) 0.0309(4) Uani 1 d . . .
N4 N 0.56924(18) 0.20001(7) 0.65912(18) 0.0340(4) Uani 1 d . . .
C1 C 0.3636(2) 0.08380(10) 0.5119(2) 0.0413(5) Uani 1 d . . .
C2 C 0.3047(3) 0.06348(12) 0.3858(3) 0.0493(6) Uani 1 d . . .
C3 C 0.3904(3) 0.04654(11) 0.3139(3) 0.0476(6) Uani 1 d . . .
C4 C 0.5363(3) 0.04980(9) 0.3669(2) 0.0376(5) Uani 1 d . . .
C5 C 0.6356(3) 0.03443(10) 0.2980(3) 0.0460(6) Uani 1 d . . .
C6 C 0.7749(3) 0.03905(10) 0.3547(3) 0.0458(6) Uani 1 d . . .
C7 C 0.8288(2) 0.05886(9) 0.4858(2) 0.0377(5) Uani 1 d . . .
C8 C 0.9721(3) 0.06412(11) 0.5512(3) 0.0478(6) Uani 1 d . . .
C9 C 1.0128(3) 0.08291(11) 0.6769(3) 0.0498(6) Uani 1 d . . .
C10 C 0.9111(2) 0.09772(10) 0.7374(3) 0.0429(5) Uani 1 d . . .
C11 C 0.7337(2) 0.07426(7) 0.5550(2) 0.0305(4) Uani 1 d . . .
C12 C 0.5861(2) 0.07015(8) 0.4943(2) 0.0311(4) Uani 1 d . . .
C13 C 0.8014(2) 0.14295(10) 1.0053(2) 0.0384(5) Uani 1 d . . .
C14 C 0.8821(3) 0.17317(11) 1.1071(2) 0.0445(6) Uani 1 d . . .
C15 C 0.8797(2) 0.22442(11) 1.0920(2) 0.0444(6) Uani 1 d . . .
C16 C 0.7966(2) 0.24608(9) 0.9751(2) 0.0364(5) Uani 1 d . . .
C17 C 0.7844(3) 0.29983(10) 0.9521(3) 0.0472(6) Uani 1 d . . .
C18 C 0.6990(3) 0.31872(10) 0.8404(3) 0.0492(6) Uani 1 d . . .
C19 C 0.6206(2) 0.28637(9) 0.7373(2) 0.0387(5) Uani 1 d . . .
C20 C 0.5314(3) 0.30398(11) 0.6173(3) 0.0502(7) Uani 1 d . . .
C21 C 0.4658(3) 0.27041(13) 0.5234(3) 0.0532(7) Uani 1 d . . .
C22 C 0.4880(2) 0.21837(11) 0.5472(2) 0.0426(5) Uani 1 d . . .
C23 C 0.6344(2) 0.23332(8) 0.7540(2) 0.0301(4) Uani 1 d . . .
C24 C 0.7207(2) 0.21315(8) 0.8758(2) 0.0296(4) Uani 1 d . . .
C25 C 0.4382(2) 0.08788(8) 0.8722(2) 0.0360(4) Uani 1 d . . .
O1 O 0.4289(2) 0.12765(7) 0.7973(2) 0.0488(4) Uani 1 d . . .
O2 O 0.5461(2) 0.06104(9) 0.8786(2) 0.0636(6) Uani 1 d . . .
O3 O 0.3465(3) 0.07785(9) 0.9271(3) 0.0850(9) Uani 1 d . . .
O4 O 0.1804(3) 0.12905(9) 1.0388(3) 0.0575(5) Uani 1 d . . .
O5 O 0.2286(3) 0.19706(9) 0.6941(2) 0.0591(5) Uani 1 d . . .
O6 O 0.0561(2) 0.20525(10) 0.8584(2) 0.0563(5) Uani 1 d . . .
O7 O 0.7679(2) 0.00651(9) 0.0091(2) 0.0493(5) Uani 1 d . . .
O8 O 0.2717(3) 0.19613(14) 0.2557(3) 0.0676(7) Uani 1 d . . .
O9 O 0.0447(3) 0.04209(9) 0.1251(3) 0.0645(6) Uani 1 d . . .
O10 O 0.1015(3) 0.19068(12) 0.4224(3) 0.0720(7) Uani 1 d . . .
H1 H 0.309(3) 0.0971(11) 0.566(3) 0.041(7) Uiso 1 d . . .
H2 H 0.211(4) 0.0650(14) 0.358(4) 0.066(10) Uiso 1 d . . .
H3 H 0.345(4) 0.0362(14) 0.224(4) 0.069(10) Uiso 1 d . . .
H5 H 0.601(3) 0.0228(13) 0.221(3) 0.052(9) Uiso 1 d . . .
H6 H 0.837(3) 0.0289(12) 0.309(3) 0.051(8) Uiso 1 d . . .
H8 H 1.037(3) 0.0584(11) 0.504(3) 0.046(8) Uiso 1 d . . .
H9 H 1.108(5) 0.0848(19) 0.722(5) 0.100(15) Uiso 1 d . . .
H10 H 0.933(3) 0.1110(10) 0.825(3) 0.038(7) Uiso 1 d . . .
H13 H 0.795(3) 0.1063(13) 1.020(3) 0.048(8) Uiso 1 d . . .
H14 H 0.927(3) 0.1564(12) 1.180(3) 0.052(8) Uiso 1 d . . .
H15 H 0.930(3) 0.2460(13) 1.157(3) 0.059(9) Uiso 1 d . . .
H17 H 0.834(3) 0.3179(14) 1.018(3) 0.060(10) Uiso 1 d . . .
H18 H 0.692(3) 0.3549(14) 0.825(3) 0.056(9) Uiso 1 d . . .
H20 H 0.522(3) 0.3390(13) 0.605(3) 0.053(8) Uiso 1 d . . .
H21 H 0.411(3) 0.2798(14) 0.445(3) 0.058(9) Uiso 1 d . . .
H22 H 0.448(3) 0.1955(12) 0.484(3) 0.042(7) Uiso 1 d . . .
HAW1 H 0.140(4) 0.1092(14) 1.061(3) 0.046(10) Uiso 1 d . . .
HBW1 H 0.231(4) 0.1165(12) 1.008(3) 0.040(8) Uiso 1 d . . .
HAW2 H 0.291(5) 0.1784(18) 0.733(4) 0.091(15) Uiso 1 d . . .
HBW2 H 0.159(5) 0.1936(19) 0.740(5) 0.100(15) Uiso 1 d . . .
HAW3 H 0.092(4) 0.1876(15) 0.914(4) 0.060(11) Uiso 1 d . . .
HBW3 H 0.076(5) 0.236(2) 0.880(5) 0.100 Uiso 1 d . . .
HAW4 H 0.740(4) -0.0133(15) 0.032(4) 0.052(11) Uiso 1 d . . .
HBW4 H 0.695(4) 0.0257(16) -0.028(4) 0.069(11) Uiso 1 d . . .
HAW5 H 0.254(4) 0.1782(16) 0.200(4) 0.064(11) Uiso 1 d . . .
HBW5 H 0.258(5) 0.223(2) 0.225(5) 0.097(19) Uiso 1 d . . .
HAW6 H 0.098(4) 0.0207(16) 0.083(4) 0.074(11) Uiso 1 d . . .
HBW6 H -0.037(4) 0.0317(15) 0.093(4) 0.067(11) Uiso 1 d . . .
HAW7 H 0.175(5) 0.1840(19) 0.388(5) 0.100 Uiso 1 d . . .
HBW7 H 0.140(4) 0.1906(17) 0.498(5) 0.080(13) Uiso 1 d . . .
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
Cu O1 1.997(2) . ?
Cu N3 2.0376(17) . ?
Cu N1 2.0408(18) . ?
Cu N2 2.0980(18) . ?
Cu N4 2.2224(19) . ?
Cu O2 2.345(3) . ?
N1 C1 1.317(3) . ?
N1 C12 1.357(3) . ?
N2 C10 1.334(3) . ?
N2 C11 1.357(3) . ?
N3 C13 1.325(3) . ?
N3 C24 1.359(3) . ?
N4 C22 1.324(3) . ?
N4 C23 1.354(3) . ?
C1 C2 1.402(3) . ?
C1 H1 0.96(3) . ?
C2 C3 1.362(4) . ?
C2 H2 0.89(4) . ?
C3 C4 1.403(3) . ?
C3 H3 0.97(4) . ?
C4 C12 1.404(3) . ?
C4 C5 1.436(3) . ?
C5 C6 1.352(4) . ?
C5 H5 0.84(3) . ?
C6 C7 1.436(4) . ?
C6 H6 0.92(3) . ?
C7 C11 1.404(3) . ?
C7 C8 1.405(4) . ?
C8 C9 1.368(4) . ?
C8 H8 0.92(3) . ?
C9 C10 1.391(4) . ?
C9 H9 0.94(5) . ?
C10 H10 0.95(3) . ?
C11 C12 1.431(3) . ?
C13 C14 1.397(3) . ?
C13 H13 0.98(3) . ?
C14 C15 1.359(4) . ?
C14 H14 0.89(3) . ?
C15 C16 1.401(4) . ?
C15 H15 0.93(3) . ?
C16 C24 1.407(3) . ?
C16 C17 1.436(4) . ?
C17 C18 1.342(4) . ?
C17 H17 0.87(4) . ?
C18 C19 1.430(4) . ?
C18 H18 0.97(4) . ?
C19 C20 1.407(4) . ?
C19 C23 1.411(3) . ?
C20 C21 1.353(5) . ?
C20 H20 0.93(3) . ?
C21 C22 1.400(4) . ?
C21 H21 0.89(3) . ?
C22 H22 0.91(3) . ?
C23 C24 1.434(3) . ?
C25 O3 1.235(3) . ?
C25 O2 1.271(3) . ?
C25 O1 1.300(3) . ?
O4 HAW1 0.73(4) . ?
O4 HBW1 0.75(3) . ?
O5 HAW2 0.81(5) . ?
O5 HBW2 0.95(5) . ?
O6 HAW3 0.76(4) . ?
O6 HBW3 0.85(5) . ?
O7 HAW4 0.67(4) . ?
O7 HBW4 0.88(4) . ?
O8 HAW5 0.74(4) . ?
O8 HBW5 0.78(5) . ?
O9 HAW6 0.96(4) . ?
O9 HBW6 0.84(4) . ?
O10 HAW7 0.92(5) . ?
O10 HBW7 0.79(5) . ?
