#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010372.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_2010372
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  50
_journal_page_last  52
_publ_section_title
;
Chloro{[bis(2-methylpyridyl-\kN)][(1-methylimidazolyl-\kN)-
2-methylamine-\kN]}copper(II) hexafluorophosphate,
[CuCl(C~17~H~18~N~5~)]PF~6~
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Wang, J.'
  'Mashuta, M.S.'
  'Richardson, J.F.'
  'Buchanan, R.M.'
_chemical_formula_sum            'C17 H19 Cl Cu F6 N5 P'
_[local]_cod_chemical_formula_sum_orig 'C17 H19 Cl1 Cu1 F6 N5 P1'
_chemical_formula_weight  537.33
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  14.235(3)
_cell_length_b  11.368(3)
_cell_length_c  13.860(3)
_cell_angle_alpha  90
_cell_angle_beta  108.84(2)
_cell_angle_gamma  90
_cell_volume  2122.6
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.68
_refine_ls_R_factor_obs  0.045
_refine_ls_wR_factor_obs  0.048
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu .75237(4) .41042(4) .34607(3) 1.0
  Cl .80912(9) .33740(10)
  .22598(8) 1.0
  N(1) .6986(2) .4779(3) .4582(2) 1.0
  N(2) .7255(2) .2591(3) .4028(2) 1.0
  N(3) .6567(3) .1622(3) .4989(3) 1.0
  N(4) .8554(2) .5391(3) .4043(2) 1.0
  N(5) .6127(2) .4837(3) .2540(2) 1.0
  C(1) .6434(3) .3855(4) .4934(3) 1.0
  C(2) .6762(3) .2684(4) .4686(3) 1.0
  C(3) .7378(3) .1403(4) .3906(3) 1.0
  C(4) .6957(4) .0796(4) .4483(4) 1.0
  C(5) .6025(4) .1367(5) .5687(4) 1.0
  C(6) .7881(3) .5158(4) .5418(3) 1.0
  C(7) .8591(3) .5753(4) .4979(3) 1.0
  C(8) .9274(3) .6580(4) .5523(4) 1.0
  C(9) .9928(4) .7045(4) .5089(4) 1.0
  C(10) .9884(3) .6693(4) .4125(4) 1.0
  C(11) .9194(3) .5864(4) .3620(3) 1.0
  C(12) .6342(3) .5801(4) .4131(3) 1.0
  C(13) .5687(3) .5489(4) .3075(3) 1.0
  C(14) .4709(3) .5859(4) .2660(3) 1.0
  C(15) .4179(3) .5531(5) .1686(4) 1.0
  C(16) .4630(3) .4866(5) .1137(3) 1.0
  C(17) .5603(3) .4534(4) .1590(3) 1.0
  P .65225(9) -.22150(10)
  .69170(9) 1.0
  F(1) .6641(2) -.2638(3) .8029(2) 1.0
  F(2A) .7608(3) -.2698(4) .6998(3) 0.7
  F(3A) .5944(4) -.3283(6) .6357(4) 0.7
  F(4A) .5570(4) -.1468(6) .6825(4) 0.7
  F(5A) .7038(3) -.0991(4) .7352(4) 0.7
  F(2B) .721(2) -.331(2) .699(2) 0.15
  F(3B) .6330(10)
  -.094(2) .7260(10)
  0.15
  F(4B) .5320(10)
  -.267(2) .6830(10)
  0.15
  F(5B) .7440(10)
  -.1350(10)
  .7580(10)
  0.15
  F(2C) .765(2) -.208(2) .722(2) 0.10
  F(4C) .5368(7) -.2077(9) .6744(7) 0.20
  F(5C) .6332(6) -.3637(7) .6547(6) 0.30
  F(6) .6445(3) -.1763(4) .5815(2) 1.0
  H(1A) .569 .392 .456 1.0
  H(1B) .645 .391 .564 1.0
  H(3) .771 .116 .338 1.0
  H(4) .685 -.005 .459 1.0
  H(5A) .601 .050 .585 1.0
  H(5B) .535 .163 .540 1.0
  H(5C) .632 .178 .632 1.0
  H(6A) .765 .573 .590 1.0
  H(6B) .818 .448 .579 1.0
  H(8) .920 .678 .623 1.0
  H(9) 1.043 .774 .543 1.0
  H(10) 1.046 .705 .390 1.0
  H(11) .917 .552 .288 1.0
  H(12A) .685 .653 .413 1.0
  H(12B) .601 .608 .462 1.0
  H(14) .440 .638 .313 1.0
  H(15) .343 .582 .132 1.0
  H(16) .421 .446 .041 1.0
  H(17) .598 .395 .127 1.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu Cl . . 2.2320(10)
  yes
  Cu N(1) . . 2.087(4) yes
  Cu N(2) . . 1.979(3) yes
  Cu N(4) . . 2.044(3) yes
  Cu N(5) . . 2.153(3) yes
  N1 C(1) . . 1.486(6) no
  N1 C(6) . . 1.483(4) no
  N1 C(12) . . 1.487(5) no
  N2 C(2) . . 1.323(6) no
  N2 C(3) . . 1.380(5) no
  N3 C(2) . . 1.337(5) no
  N3 C(4) . . 1.391(6) no
  N3 C(5) . . 1.448(7) no
  N4 C(7) . . 1.345(5) no
  N4 C(11) . . 1.344(6) no
  P F(1) . . 1.571(3) no
  P F(2A) . . 1.609(4) no
  P F(3A) . . 1.530(6) no
  P F(4A) . . 1.570(6) no
  P F(5A) . . 1.597(5) no
  P F(2B) . . 1.56(2) no
  N(5) C(13) . . 1.337(6) no
  N(5) C(17) . . 1.333(5) no
  C(1) C(2) . . 1.486(6) no
  C(3) C(4) . . 1.336(7) no
  C(6) C(7) . . 1.499(7) no
  C(7) C(8) . . 1.387(6) no
  C(8) C(9) . . 1.367(8) no
  C(9) C(10) . . 1.377(8) no
  C(10) C(11) . . 1.378(6) no
  C(12) C(13) . . 1.502(5) no
  C(13) C(14) . . 1.389(5) no
  C(14) C(15) . . 1.368(6) no
  C(15) C(16) . . 1.370(8) no
  C(16) C(17) . . 1.375(6) no
  P F(3B) . . 1.57(2) no
  P F(4B) . . 1.76(2) no
  P F(5B) . . 1.66(2) no
  P F(2C) . . 1.53(2) no
  P F(4C) . . 1.590(10)
  no
  P F(5C) . . 1.692(8) no
  P F(6) . . 1.581(4) no