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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/8/10/14/8101417.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_8101417
loop_
_publ_author_name
'Voutsas, G. P.'
_publ_section_title
;
Crystal structure of [(phenanthroline)(1-phenyl-4,4,4-trifluoro-1,
3-butanedionato)(O-nitrato)copper(II)], CuF₃O₂N₂C₂₂H₁₄[NO₃]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              31
_journal_page_last               32
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C22 H14 Cu F3 N3 O5'
_chemical_formula_weight         520.90
_chemical_name_systematic
;
[(phenanthroline)(1-phenyl)-4,4,4-trifluoro-1,3-butanedianto)(O-nitrato)-
copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.01
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.923
_cell_length_b                   15.437
_cell_length_c                   13.731
_cell_measurement_temperature    293(2)
_cell_volume                     2077.3
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.666
_refine_ls_R_factor_obs          0.0429
_refine_ls_wR_factor_obs         0.1279
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.39323(4) 0.69780(3) 0.12454(3) 0.04540(19) Uani 1 d . . .
O1 O 0.2407(2) 0.64106(16) 0.17034(19) 0.0508(6) Uani 1 d . . .
O2 O 0.2883(3) 0.79998(16) 0.0851(2) 0.0527(6) Uani 1 d . . .
N1 N 0.4972(3) 0.5856(2) 0.1328(2) 0.0471(7) Uani 1 d . . .
N2 N 0.5373(3) 0.7336(2) 0.0461(2) 0.0466(7) Uani 1 d . . .
C1 C 0.1245(3) 0.6720(2) 0.1753(2) 0.0422(8) Uani 1 d . . .
C2 C 0.0827(4) 0.7546(2) 0.1381(3) 0.0459(8) Uani 1 d . . .
H1C2 H 0.001(4) 0.772(3) 0.140(3) 0.062(13) Uiso 1 d . . .
C3 C 0.1653(4) 0.8091(2) 0.0959(3) 0.0454(8) Uani 1 d . . .
C4 C 0.1064(4) 0.8956(2) 0.0558(3) 0.0540(9) Uani 1 d . . .
C5 C 0.0322(3) 0.6162(2) 0.2235(2) 0.0429(8) Uani 1 d . . .
C6 C 0.0670(4) 0.5299(3) 0.2429(3) 0.0521(9) Uani 1 d . . .
HC6 H 0.145(4) 0.514(2) 0.225(3) 0.047(10) Uiso 1 d . . .
C7 C -0.0114(5) 0.4767(3) 0.2924(3) 0.0618(11) Uani 1 d . . .
HC7 H 0.026(4) 0.420(3) 0.312(3) 0.063(12) Uiso 1 d . . .
C8 C -0.1266(5) 0.5107(3) 0.3228(4) 0.0644(12) Uani 1 d . . .
HC8 H -0.163(5) 0.481(3) 0.351(4) 0.080(17) Uiso 1 d . . .
C9 C -0.1632(4) 0.5948(3) 0.3040(3) 0.0621(11) Uani 1 d . . .
HC9 H -0.235(5) 0.618(3) 0.333(3) 0.076(14) Uiso 1 d . . .
C10 C -0.0861(4) 0.6474(3) 0.2542(3) 0.0495(9) Uani 1 d . . .
HC10 H -0.107(4) 0.707(2) 0.249(2) 0.039(9) Uiso 1 d . . .
C11 C 0.6030(3) 0.5884(3) 0.0814(3) 0.0464(8) Uani 1 d . . .
C12 C 0.4720(4) 0.5127(3) 0.1768(3) 0.0556(10) Uani 1 d . . .
HC12 H 0.399(4) 0.511(2) 0.212(3) 0.044(10) Uiso 1 d . . .
C13 C 0.5498(5) 0.4383(3) 0.1708(3) 0.0621(11) Uani 1 d . . .
HC13 H 0.526(5) 0.390(3) 0.201(4) 0.091(17) Uiso 1 d . . .
C14 C 0.6560(5) 0.4399(3) 0.1188(3) 0.0640(12) Uani 1 d . . .
HC14 H 0.709(5) 0.395(3) 0.117(3) 0.080(15) Uiso 1 d . . .
C15 C 0.6866(4) 0.5169(3) 0.0723(3) 0.0511(9) Uani 1 d . . .
C16 C 0.7381(4) 0.6778(3) -0.0146(3) 0.0524(10) Uani 1 d . . .
C17 C 0.7561(4) 0.7602(3) -0.0548(3) 0.0604(11) Uani 1 d . . .
HC17 H 0.824(5) 0.766(3) -0.093(3) 0.082(15) Uiso 1 d . . .
C18 C 0.6691(4) 0.8259(3) -0.0417(3) 0.0593(10) Uani 1 d . . .
HC18 H 0.678(4) 0.884(3) -0.061(3) 0.069(13) Uiso 1 d . . .
C19 C 0.5586(4) 0.8099(3) 0.0071(3) 0.0556(10) Uani 1 d . . .
HC19 H 0.503(4) 0.856(3) 0.028(3) 0.057(11) Uiso 1 d . . .
C20 C 0.6264(4) 0.6686(2) 0.0362(2) 0.0440(8) Uani 1 d . . .
C21 C 0.7969(4) 0.5280(3) 0.0174(3) 0.0659(12) Uani 1 d . . .
HC21 H 0.854(5) 0.488(3) 0.010(3) 0.064(12) Uiso 1 d . . .
C22 C 0.8215(4) 0.6042(3) -0.0236(3) 0.0618(11) Uani 1 d . . .
HC22 H 0.905(5) 0.609(3) -0.048(3) 0.079(14) Uiso 1 d . . .
F1 F 0.1723(4) 0.9596(2) 0.0968(4) 0.157(2) Uani 1 d . . .
F2 F 0.1011(5) 0.9028(2) -0.0361(2) 0.151(2) Uani 1 d . . .
F3 F -0.0185(3) 0.9101(2) 0.0704(3) 0.1267(14) Uani 1 d . . .
O3 O 0.4579(3) 0.7465(2) 0.2761(2) 0.0754(9) Uani 1 d . . .
N3 N 0.5744(3) 0.7745(2) 0.3106(2) 0.0500(8) Uani 1 d . . .
O4 O 0.5965(3) 0.8007(2) 0.3960(2) 0.0756(10) Uani 1 d . . .
O5 O 0.6628(3) 0.7769(2) 0.2578(2) 0.0739(9) Uani 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 O2 1.921(2) . ?
Cu O1 1.937(2) . ?
Cu N2 1.999(3) . ?
Cu N1 2.010(3) . ?
Cu O3 2.211(3) . ?
O1 C1 1.260(4) . ?
O2 C3 1.260(4) . ?
N1 C12 1.319(5) . ?
N1 C11 1.355(5) . ?
N2 C19 1.324(5) . ?
N2 C20 1.358(5) . ?
C1 C2 1.412(5) . ?
C1 C5 1.486(5) . ?
C2 C3 1.366(5) . ?
C2 H1C2 0.86(4) . ?
C3 C4 1.526(5) . ?
C4 F2 1.259(5) . ?
C4 F1 1.267(5) . ?
C4 F3 1.305(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.394(5) . ?
C6 C7 1.381(6) . ?
C6 HC6 0.88(4) . ?
C7 C8 1.381(7) . ?
C7 HC7 0.97(4) . ?
C8 C9 1.363(7) . ?
C8 HC8 0.74(5) . ?
C9 C10 1.369(6) . ?
C9 HC9 0.94(5) . ?
C10 HC10 0.94(3) . ?
C11 C15 1.398(5) . ?
C11 C20 1.420(5) . ?
C12 C13 1.393(6) . ?
C12 HC12 0.93(4) . ?
C13 C14 1.363(7) . ?
C13 HC13 0.90(5) . ?
C14 C15 1.405(6) . ?
C14 HC14 0.88(5) . ?
C15 C21 1.434(6) . ?
C16 C20 1.406(5) . ?
C16 C17 1.409(6) . ?
C16 C22 1.422(6) . ?
C17 C18 1.363(7) . ?
C17 HC17 0.92(5) . ?
C18 C19 1.393(6) . ?
C18 HC18 0.94(4) . ?
C19 HC19 0.97(4) . ?
C21 C22 1.343(7) . ?
C21 HC21 0.86(4) . ?
C22 HC22 0.95(5) . ?
O3 N3 1.255(4) . ?
N3 O5 1.223(4) . ?
N3 O4 1.227(4) . ?
