#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100007.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_2100007
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  164
_journal_page_last  173
_publ_section_title
;
Three Differently Coloured Concomitant Polymorphs: Synthesis, Structure
and Packing Analysis of
(4-(3',5'-dimethyl-1H-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)
dichlorocopper(II)
;
loop_
_publ_author_name
  'Eugenia V. Peresypkina'
  'Mark B. Bushuev'
  'Alexander V. Virovets'
  'Victor P. Krivopalov'
  'Ludmila G. Lavrenova'
  'Stanislav V. Larionov'
_chemical_formula_moiety  'C16 H16 N4'
_chemical_formula_sum  'C16 H16 N4'
_chemical_formula_weight  264.33
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  19.499(3)
_cell_length_b  4.7884(6)
_cell_length_c  15.106(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1410.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.245
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C3 0.8529(2) -0.3636(9) 0.3520(3) 0.0799(12) Uani d . 1 . . C
  C4 0.9130(2) -0.3220(9) 0.4000(3) 0.0791(11) Uani d . 1 . . C
  H4A 0.9249 -0.4103 0.4527 0.095 Uiso calc R 1 . . H
  C5 0.9513(2) -0.1272(8) 0.3556(3) 0.0727(11) Uani d . 1 . . C
  C6 0.9255(2) 0.1327(8) 0.2136(3) 0.0625(9) Uani d . 1 . . C
  C7 0.8773(2) 0.1804(8) 0.1472(3) 0.0716(11) Uani d . 1 . . C
  H7A 0.8356 0.0866 0.1455 0.086 Uiso calc R 1 . . H
  C8 0.8955(2) 0.3770(9) 0.0833(3) 0.0703(11) Uani d . 1 . . C
  C9 0.9980(2) 0.4456(8) 0.1520(3) 0.0642(10) Uani d . 1 . . C
  C10 1.0663(2) 0.5856(8) 0.1551(3) 0.0678(10) Uani d . 1 . . C
  C11 1.0834(3) 0.7937(9) 0.0965(3) 0.0792(12) Uani d . 1 . . C
  H11A 1.0513 0.8554 0.0555 0.095 Uiso calc R 1 . . H
  C12 1.1484(3) 0.9130(10) 0.0981(4) 0.0869(13) Uani d . 1 . . C
  H12A 1.1594 1.0517 0.0573 0.104 Uiso calc R 1 . . H
  C13 1.1961(2) 0.8301(10) 0.1581(4) 0.0878(14) Uani d . 1 . . C
  H13A 1.2396 0.9101 0.1586 0.105 Uiso calc R 1 . . H
  C14 1.1788(2) 0.6243(11) 0.2185(4) 0.0919(14) Uani d . 1 . . C
  H14A 1.2108 0.5674 0.2606 0.110 Uiso calc R 1 . . H
  C15 1.1147(2) 0.5032(9) 0.2169(3) 0.0799(12) Uani d . 1 . . C
  H15A 1.1039 0.3645 0.2576 0.096 Uiso calc R 1 . . H
  C31 0.7947(3) -0.5540(10) 0.3735(4) 0.1005(16) Uani d . 1 . . C
  H31A 0.7976 -0.6093 0.4344 0.121 Uiso calc R 1 . . H
  H31B 0.7970 -0.7165 0.3364 0.121 Uiso calc R 1 . . H
  H31C 0.7521 -0.4586 0.3634 0.19(3) Uiso calc R 1 . . H
  C51 1.0191(2) -0.0068(11) 0.3793(4) 0.0902(13) Uani d . 1 . . C
  H51A 1.0346 -0.0866 0.4340 0.135 Uiso calc R 1 . . H
  H51B 1.0149 0.1919 0.3858 0.135 Uiso calc R 1 . . H
  H51C 1.0516 -0.0477 0.3333 0.135 Uiso calc R 1 . . H
  C81 0.8477(2) 0.4494(12) 0.0097(3) 0.0950(15) Uani d . 1 . . C
  H81A 0.8063 0.3429 0.0156 0.143 Uiso calc R 1 . . H
  H81B 0.8691 0.4070 -0.0459 0.143 Uiso calc R 1 . . H
  H81C 0.8371 0.6450 0.0122 0.143 Uiso calc R 1 . . H
  N1 0.85223(17) -0.2084(7) 0.2793(2) 0.0753(9) Uani d . 1 . . N
  N2 0.91272(17) -0.0615(7) 0.2823(2) 0.0690(9) Uani d . 1 . . N
  N3 0.95636(17) 0.5093(7) 0.0857(2) 0.0681(9) Uani d . 1 . . N
  N4 0.98480(16) 0.2599(7) 0.2170(2) 0.0680(8) Uani d . 1 . . N
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C3 0.102(3) 0.059(2) 0.079(3) 0.011(2) 0.009(3) -0.010(2)
  C4 0.104(3) 0.064(2) 0.070(2) 0.020(2) 0.007(3) -0.001(2)
  C5 0.088(3) 0.071(2) 0.059(2) 0.024(2) 0.003(2) -0.006(2)
  C6 0.072(2) 0.061(2) 0.055(2) 0.0179(19) 0.001(2) -0.0049(18)
  C7 0.077(3) 0.072(3) 0.066(3) 0.0113(19) -0.003(2) -0.008(2)
  C8 0.078(3) 0.077(2) 0.055(2) 0.019(2) -0.003(2) -0.008(2)
  C9 0.080(2) 0.062(2) 0.051(2) 0.0166(19) -0.001(2) -0.0078(19)
  C10 0.077(3) 0.064(2) 0.063(2) 0.010(2) -0.002(2) -0.014(2)
  C11 0.096(3) 0.074(3) 0.068(3) 0.009(2) -0.008(2) -0.005(2)
  C12 0.091(3) 0.083(3) 0.086(3) -0.006(3) 0.001(3) -0.004(3)
  C13 0.085(3) 0.084(3) 0.095(4) -0.008(2) 0.003(3) -0.008(3)
  C14 0.082(3) 0.099(3) 0.095(3) 0.008(3) -0.013(3) -0.001(3)
  C15 0.081(3) 0.079(3) 0.081(3) 0.005(2) -0.008(2) 0.002(3)
  C31 0.124(4) 0.068(3) 0.109(4) 0.004(3) 0.028(3) 0.000(3)
  C51 0.091(3) 0.102(3) 0.077(3) 0.017(3) -0.011(3) 0.003(2)
  C81 0.087(3) 0.125(4) 0.073(3) 0.023(3) -0.016(2) 0.010(3)
  N1 0.084(2) 0.066(2) 0.076(2) 0.0082(18) 0.0038(19) -0.0034(19)
  N2 0.077(2) 0.0668(19) 0.0629(19) 0.0123(17) 0.0027(17) -0.0018(16)
  N3 0.070(2) 0.075(2) 0.0599(18) 0.0111(17) -0.0056(17) -0.0028(17)
  N4 0.072(2) 0.0695(19) 0.0620(19) 0.0135(16) -0.0039(18) -0.0071(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C3 N1 . 1.325(6) ?
  C3 C4 . 1.393(6) ?
  C3 C31 . 1.491(7) ?
  C4 C5 . 1.371(6) ?
  C4 H4A . 0.9300 ?
  C5 N2 . 1.376(5) ?
  C5 C51 . 1.485(6) ?
  C6 N4 . 1.309(5) ?
  C6 C7 . 1.393(6) ?
  C6 N2 . 1.415(5) ?
  C7 C8 . 1.394(6) ?
  C7 H7A . 0.9300 ?
  C8 N3 . 1.347(5) ?
  C8 C81 . 1.490(6) ?
  C9 N3 . 1.325(5) ?
  C9 N4 . 1.349(5) ?
  C9 C10 . 1.491(6) ?
  C10 C11 . 1.374(6) ?
  C10 C15 . 1.385(6) ?
  C11 C12 . 1.391(7) ?
  C11 H11A . 0.9300 ?
  C12 C13 . 1.358(7) ?
  C12 H12A . 0.9300 ?
  C13 C14 . 1.386(7) ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.378(6) ?
  C14 H14A . 0.9300 ?
  C15 H15A . 0.9300 ?
  C31 H31A . 0.9600 ?
  C31 H31B . 0.9600 ?
  C31 H31C . 0.9600 ?
  C51 H51A . 0.9600 ?
  C51 H51B . 0.9600 ?
  C51 H51C . 0.9600 ?
  C81 H81A . 0.9600 ?
  C81 H81B . 0.9600 ?
  C81 H81C . 0.9600 ?
  N1 N2 . 1.374(5) ?