#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101220.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_8101220
loop_
_publ_author_name
'Barhács, László'
'Czaun, Miklós'
'Speier, Edit'
'Speier, Gábor'
'Noll, Bruce C.'
'Pierpont, Cortlandt G.'
_publ_section_title
;
Crystal structure of dichloro(phenanthroline)pyridinecopper(II) pyridine 
solvate, CuCl₂(C₁₂H₈N₂)(C₅H₅N) · C₅H₅N
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              193
_journal_page_last               194
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '[Cu Cl2(C12 H8 N2)(C5 H5 N) . C5 H5 N]'
_chemical_formula_sum            'C22 H18 Cl2 Cu N4'
_chemical_formula_weight         472.84
_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                 94.09
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.20970(10)
_cell_length_b                   13.22630(10)
_cell_length_c                   15.0706(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2029.91(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.547
_refine_ls_R_factor_obs          0.0254
_refine_ls_wR_factor_obs         0.0680
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101220
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.25188(2) 0.185598(14) 0.075279(12) 0.01836(6) Uani 1 d . .
Cl1 Cl 0.21983(4) 0.34467(3) 0.14358(3) 0.02882(9) Uani 1 d . .
Cl2 Cl 0.39964(4) 0.16047(3) -0.03264(2) 0.02268(8) Uani 1 d . .
N1 N 0.09641(12) 0.08754(10) 0.11062(8) 0.0187(2) Uani 1 d . .
N2 N 0.11076(13) 0.22397(10) -0.01828(9) 0.0216(3) Uani 1 d . .
N3 N 0.37690(12) 0.13155(10) 0.17314(8) 0.0197(2) Uani 1 d . .
C1 C 0.0910(2) 0.01791(12) 0.17322(10) 0.0226(3) Uani 1 d . .
H1A H 0.1700(2) 0.00021(12) 0.20684(10) 0.027 Uiso 1 calc R .
C2 C -0.0254(2) -0.03106(13) 0.19239(11) 0.0277(3) Uani 1 d . .
H2A H -0.0246(2) -0.08078(13) 0.23792(11) 0.033 Uiso 1 calc R .
C3 C -0.1405(2) -0.00639(13) 0.14468(12) 0.0282(3) Uani 1 d . .
H3A H -0.2204(2) -0.03848(13) 0.15726(12) 0.034 Uiso 1 calc R .
C4 C -0.13931(15) 0.06677(12) 0.07706(11) 0.0233(3) Uani 1 d . .
C5 C -0.01744(14) 0.11126(11) 0.06219(10) 0.0193(3) Uani 1 d . .
C6 C -0.2539(2) 0.09795(14) 0.02323(12) 0.0294(4) Uani 1 d . .
H6A H -0.3368(2) 0.06960(14) 0.03394(12) 0.035 Uiso 1 calc R .
C7 C -0.2461(2) 0.16668(14) -0.04217(12) 0.0300(4) Uani 1 d . .
H7A H -0.3235(2) 0.18588(14) -0.07673(12) 0.036 Uiso 1 calc R .
C8 C -0.1228(2) 0.21141(13) -0.06060(11) 0.0259(3) Uani 1 d . .
C9 C -0.1068(2) 0.2820(2) -0.12849(12) 0.0351(4) Uani 1 d . .
H9A H -0.1803(2) 0.3029(2) -0.16628(12) 0.042 Uiso 1 calc R .
C10 C 0.0152(2) 0.3205(2) -0.13995(13) 0.0393(4) Uani 1 d . .
H10A H 0.0271(2) 0.3677(2) -0.18621(13) 0.047 Uiso 1 calc R .
C11 C 0.1230(2) 0.28996(14) -0.08307(12) 0.0310(4) Uani 1 d . .
H11A H 0.2071(2) 0.31756(14) -0.09140(12) 0.037 Uiso 1 calc R .
C12 C -0.00926(15) 0.18430(12) -0.00705(10) 0.0207(3) Uani 1 d . .
C13 C 0.3952(2) 0.17518(12) 0.25354(10) 0.0237(3) Uani 1 d . .
H13A H 0.3493(2) 0.23586(12) 0.26453(10) 0.028 Uiso 1 calc R .
C14 C 0.4787(2) 0.13492(13) 0.32108(11) 0.0278(3) Uani 1 d . .
H14A H 0.4902(2) 0.16803(13) 0.37703(11) 0.033 Uiso 1 calc R .
C15 C 0.5448(2) 0.04608(13) 0.30609(11) 0.0273(3) Uani 1 d . .
H15A H 0.6029(2) 0.01736(13) 0.35127(11) 0.033 Uiso 1 calc R .
C16 C 0.5245(2) -0.00032(13) 0.22360(11) 0.0244(3) Uani 1 d . .
H16A H 0.5673(2) -0.06217(13) 0.21180(11) 0.029 Uiso 1 calc R .
C17 C 0.44137(15) 0.04470(12) 0.15898(10) 0.0217(3) Uani 1 d . .
H17A H 0.42907(15) 0.01326(12) 0.10232(10) 0.026 Uiso 1 calc R .
N4 N 0.6234(3) 0.4190(3) 0.0473(3) 0.0368(7) Uani 0.596(7) d PG -1
C18 C 0.7515(3) 0.4497(3) 0.0363(2) 0.0228(5) Uani 0.596(7) d PG -1
H18 H 0.7679(5) 0.5014(4) -0.0052(3) 0.027 Uiso 0.596(7) calc PR -1
C19 C 0.8554(2) 0.4046(4) 0.0861(3) 0.0321(7) Uani 0.596(7) d PG -1
H19 H 0.9430(3) 0.4255(5) 0.0787(5) 0.039 Uiso 0.596(7) calc PR -1
C20 C 0.8313(3) 0.3289(4) 0.1468(3) 0.0397(9) Uani 0.596(7) d PG -1
H20 H 0.9024(4) 0.2981(5) 0.1809(5) 0.048 Uiso 0.596(7) calc PR -1
C21 C 0.7032(4) 0.2983(4) 0.1578(3) 0.0376(8) Uani 0.596(7) d PG -1
H21 H 0.6868(6) 0.2465(5) 0.1993(4) 0.045 Uiso 0.596(7) calc PR -1
C22 C 0.5993(3) 0.3433(3) 0.1080(3) 0.0572(13) Uani 0.596(7) d PG -1
H22 H 0.5117(3) 0.3224(4) 0.1154(4) 0.069 Uiso 0.596(7) calc PR -1
N4' N 0.6055(4) 0.3612(5) 0.0917(4) 0.0368(7) Uani 0.404(7) d PG -2
C18' C 0.6537(5) 0.4336(4) 0.0357(4) 0.0228(5) Uani 0.404(7) d PG -2
H18A H 0.5949(6) 0.4706(6) -0.0038(5) 0.027 Uiso 0.404(7) calc PR -2
C19' C 0.7879(5) 0.4520(5) 0.0375(4) 0.0321(7) Uani 0.404(7) d PG -2
H19A H 0.8209(7) 0.5015(7) -0.0008(6) 0.039 Uiso 0.404(7) calc PR -2
C20' C 0.8739(4) 0.3979(6) 0.0953(5) 0.0397(9) Uani 0.404(7) d PG -2
H20A H 0.9657(4) 0.4105(8) 0.0965(7) 0.048 Uiso 0.404(7) calc PR -2
C21' C 0.8257(5) 0.3255(6) 0.1513(6) 0.0376(8) Uani 0.404(7) d PG -2
H21A H 0.8845(7) 0.2885(9) 0.1908(7) 0.045 Uiso 0.404(7) calc PR -2
C22' C 0.6915(6) 0.3071(6) 0.1495(5) 0.0572(13) Uani 0.404(7) d PG -2
H22A H 0.6586(8) 0.2576(7) 0.1878(7) 0.069 Uiso 0.404(7) calc PR -2
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 N2 2.0079(13) . ?
Cu N3 2.0117(13) . ?
Cu N1 2.1461(12) . ?
Cu Cl2 2.3198(4) . ?
Cu Cl1 2.3751(4) . ?
N1 C1 1.322(2) . ?
N1 C5 1.364(2) . ?
N2 C11 1.322(2) . ?
N2 C12 1.355(2) . ?
N3 C13 1.343(2) . ?
N3 C17 1.348(2) . ?
C1 C2 1.402(2) . ?
C2 C3 1.373(2) . ?
C3 C4 1.406(2) . ?
C4 C5 1.409(2) . ?
C4 C6 1.436(2) . ?
C5 C12 1.429(2) . ?
C6 C7 1.347(3) . ?
C7 C8 1.436(2) . ?
C8 C9 1.403(3) . ?
C8 C12 1.411(2) . ?
C9 C10 1.368(3) . ?
C10 C11 1.405(3) . ?
C13 C14 1.386(2) . ?
C14 C15 1.382(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.381(2) . ?
N4 C18 1.39 . ?
N4 C22 1.39 . ?
C18 C19 1.39 . ?
C19 C20 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
N4' C18' 1.39 . ?
N4' C22' 1.39 . ?
C18' C19' 1.39 . ?
C19' C20' 1.39 . ?
C20' C21' 1.39 . ?
C21' C22' 1.39 . ?
