#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009118.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_7009118
loop_
_publ_author_name
'Kurdziel, Krystyna'
'Głowiak, Tadeusz'
'Jezierska, Julia'
_publ_section_title
;
 Complexes of some transition metal ions with 2-methyl-1-vinylimidazole
 in aqueous solution and the solid state
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1095
_journal_paper_doi               10.1039/a908718d
_journal_year                    2000
_chemical_formula_sum            'C12 H16 Cu N6 O6'
_chemical_formula_weight         403.85
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.78(3)
_cell_angle_beta                 95.39(3)
_cell_angle_gamma                94.78(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2610(10)
_cell_length_b                   7.931(2)
_cell_length_c                   14.743(3)
_cell_measurement_temperature    100(1)
_cell_volume                     816.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       'Kuma KM4CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5089
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\\s²(Fo²)+(0.0380P)²+0.9046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3323
_reflns_number_total             3437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908718d.txt
_cod_data_source_block           '[CuL2(NO3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\\s^2^(Fo^2^)+(0.0380P)^2^+0.9046P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\\s^2^(Fo^2^)+(0.0380P)^2^+0.9046P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.13527(3) 0.49137(3) 0.261122(14) 0.01439(8) Uani 1 d . . .
O1 O -0.09615(18) 0.59648(17) 0.22211(9) 0.0173(3) Uani 1 d . . .
O2 O -0.0841(2) 0.5961(2) 0.37018(10) 0.0245(3) Uani 1 d . . .
O3 O -0.3017(2) 0.71891(19) 0.30554(11) 0.0250(3) Uani 1 d . . .
O4 O 0.26648(19) 0.73465(18) 0.28881(10) 0.0206(3) Uani 1 d . . .
O5 O 0.2953(2) 0.60036(18) 0.14668(10) 0.0221(3) Uani 1 d . . .
O6 O 0.3920(2) 0.87659(19) 0.19526(12) 0.0269(3) Uani 1 d . . .
N1 N -0.1640(2) 0.6398(2) 0.30162(11) 0.0175(3) Uani 1 d . . .
N2 N 0.3216(2) 0.7400(2) 0.20877(12) 0.0182(3) Uani 1 d . . .
N11 N 0.3045(2) 0.4063(2) 0.34824(11) 0.0162(3) Uani 1 d . . .
N12 N 0.4994(2) 0.2447(2) 0.40220(11) 0.0164(3) Uani 1 d . . .
N21 N 0.0227(2) 0.2550(2) 0.19593(11) 0.0173(3) Uani 1 d . . .
N22 N -0.1488(2) 0.0352(2) 0.09884(11) 0.0156(3) Uani 1 d . . .
C11 C 0.4470(2) 0.3152(2) 0.32908(13) 0.0151(3) Uani 1 d . . .
C12 C 0.3846(3) 0.2943(3) 0.47134(13) 0.0185(4) Uani 1 d . . .
C13 C 0.2647(3) 0.3927(3) 0.43698(13) 0.0184(4) Uani 1 d . . .
C14 C 0.5358(3) 0.2915(2) 0.24065(13) 0.0179(4) Uani 1 d . . .
C15 C 0.6451(3) 0.1362(3) 0.40432(15) 0.0224(4) Uani 1 d . . .
C16 C 0.7348(3) 0.1150(3) 0.48217(16) 0.0273(4) Uani 1 d . . .
C21 C -0.0781(2) 0.2049(2) 0.11296(13) 0.0174(4) Uani 1 d . . .
C22 C -0.0877(3) -0.0248(3) 0.17698(14) 0.0219(4) Uani 1 d . . .
C23 C 0.0175(3) 0.1096(3) 0.23613(14) 0.0210(4) Uani 1 d . . .
C24 C -0.1109(3) 0.3145(3) 0.04503(15) 0.0226(4) Uani 1 d . . .
C25 C -0.2646(3) -0.0645(3) 0.01824(14) 0.0232(4) Uani 1 d . . .
C26 C -0.3438(3) -0.2219(3) 0.01338(17) 0.0280(4) Uani 1 d . . .
H1 H 0.172(4) 0.450(3) 0.4659(18) 0.024(6) Uiso 1 d . . .
H2 H 0.396(3) 0.257(3) 0.5294(18) 0.022(6) Uiso 1 d . . .
H3 H 0.494(4) 0.180(4) 0.206(2) 0.032(7) Uiso 1 d . . .
H4 H 0.497(4) 0.377(4) 0.2082(19) 0.030(7) Uiso 1 d . . .
H5 H 0.667(4) 0.305(4) 0.254(2) 0.033(7) Uiso 1 d . . .
H6 H 0.672(4) 0.076(3) 0.3432(19) 0.026(6) Uiso 1 d . . .
H7 H 0.826(4) 0.039(4) 0.479(2) 0.033(7) Uiso 1 d . . .
H8 H 0.710(4) 0.172(4) 0.542(2) 0.041(8) Uiso 1 d . . .
H9 H 0.072(4) 0.106(3) 0.2966(19) 0.026(6) Uiso 1 d . . .
H10 H -0.120(4) -0.145(4) 0.183(2) 0.033(7) Uiso 1 d . . .
H11 H -0.025(4) 0.413(4) 0.063(2) 0.042(8) Uiso 1 d . . .
H12 H -0.236(4) 0.350(4) 0.048(2) 0.041(8) Uiso 1 d . . .
H13 H -0.102(5) 0.251(5) -0.015(3) 0.051(9) Uiso 1 d . . .
H14 H -0.275(4) 0.000(4) -0.033(2) 0.038(8) Uiso 1 d . . .
H15 H -0.335(4) -0.272(4) 0.065(2) 0.033(7) Uiso 1 d . . .
H16 H -0.411(4) -0.285(4) -0.040(2) 0.041(8) Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu N11 92.96(7) . . ?
N21 Cu O4 162.82(7) . . ?
N11 Cu O4 96.36(7) . . ?
N21 Cu O1 91.49(6) . . ?
N11 Cu O1 155.05(6) . . ?
O4 Cu O1 86.13(6) . . ?
N21 Cu O5 105.77(6) . . ?
N11 Cu O5 112.59(6) . . ?
O4 Cu O5 57.25(6) . . ?
O1 Cu O5 89.67(6) . . ?
N21 Cu O2 103.44(7) . . ?
N11 Cu O2 97.43(6) . . ?
O4 Cu O2 89.66(6) . . ?
O1 Cu O2 57.69(5) . . ?
O5 Cu O2 136.32(5) . . ?
N1 O1 Cu 100.84(10) . . ?
N1 O2 Cu 83.89(10) . . ?
N2 O4 Cu 102.07(11) . . ?
N2 O5 Cu 84.28(11) . . ?
O3 N1 O2 123.84(17) . . ?
O3 N1 O1 118.80(16) . . ?
O2 N1 O1 117.36(15) . . ?
O6 N2 O5 122.77(17) . . ?
O6 N2 O4 121.15(17) . . ?
O5 N2 O4 116.06(15) . . ?
C11 N11 C13 106.26(15) . . ?
C11 N11 Cu 128.21(13) . . ?
C13 N11 Cu 123.66(12) . . ?
C11 N12 C12 108.30(15) . . ?
C11 N12 C15 124.93(16) . . ?
C12 N12 C15 126.76(16) . . ?
C21 N21 C23 107.23(16) . . ?
C21 N21 Cu 127.66(14) . . ?
C23 N21 Cu 124.72(13) . . ?
C21 N22 C22 108.79(16) . . ?
C21 N22 C25 125.70(17) . . ?
C22 N22 C25 125.52(17) . . ?
N11 C11 N12 109.96(16) . . ?
N11 C11 C14 125.11(17) . . ?
N12 C11 C14 124.92(16) . . ?
C13 C12 N12 105.48(17) . . ?
C13 C12 H2 132.2(15) . . ?
N12 C12 H2 122.3(15) . . ?
C12 C13 N11 109.99(17) . . ?
C12 C13 H1 128.4(16) . . ?
N11 C13 H1 121.6(16) . . ?
C11 C14 H3 106.2(18) . . ?
C11 C14 H4 108.6(17) . . ?
H3 C14 H4 111(2) . . ?
C11 C14 H5 110.3(17) . . ?
H3 C14 H5 110(2) . . ?
H4 C14 H5 110(2) . . ?
C16 C15 N12 124.1(2) . . ?
C16 C15 H6 122.0(15) . . ?
N12 C15 H6 113.9(15) . . ?
C15 C16 H7 120.2(18) . . ?
C15 C16 H8 122.9(19) . . ?
H7 C16 H8 117(3) . . ?
N21 C21 N22 108.92(17) . . ?
N21 C21 C24 126.19(17) . . ?
N22 C21 C24 124.89(17) . . ?
C23 C22 N22 106.04(17) . . ?
C23 C22 H10 130.0(16) . . ?
N22 C22 H10 124.0(16) . . ?
C22 C23 N21 109.02(17) . . ?
C22 C23 H9 123.6(16) . . ?
N21 C23 H9 127.3(16) . . ?
C21 C24 H11 108.1(19) . . ?
C21 C24 H12 108.7(18) . . ?
H11 C24 H12 109(3) . . ?
C21 C24 H13 110(2) . . ?
H11 C24 H13 112(3) . . ?
H12 C24 H13 109(3) . . ?
C26 C25 N22 122.4(2) . . ?
C26 C25 H14 126.0(17) . . ?
N22 C25 H14 111.6(17) . . ?
C25 C26 H15 122.0(17) . . ?
C25 C26 H16 121(2) . . ?
H15 C26 H16 117(3) . . ?
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 N21 1.9605(17) . ?
Cu N11 1.9673(16) . ?
Cu O4 2.0106(15) . ?
Cu O1 2.0322(14) . ?
Cu O5 2.4167(16) . ?
Cu O2 2.4246(16) . ?
O1 N1 1.296(2) . ?
O2 N1 1.253(2) . ?
O3 N1 1.223(2) . ?
O4 N2 1.290(2) . ?
O5 N2 1.245(2) . ?
O6 N2 1.226(2) . ?
N11 C11 1.324(2) . ?
N11 C13 1.393(2) . ?
N12 C11 1.366(2) . ?
N12 C12 1.383(2) . ?
N12 C15 1.421(2) . ?
N21 C21 1.320(2) . ?
N21 C23 1.416(3) . ?
N22 C21 1.360(2) . ?
N22 C22 1.397(3) . ?
N22 C25 1.413(2) . ?
C11 C14 1.487(3) . ?
C12 C13 1.358(3) . ?
C12 H2 0.97(3) . ?
C13 H1 0.92(3) . ?
C14 H3 0.92(3) . ?
C14 H4 0.96(3) . ?
C14 H5 0.95(3) . ?
C15 C16 1.319(3) . ?
C15 H6 0.96(3) . ?
C16 H7 0.93(3) . ?
C16 H8 0.93(3) . ?
C21 C24 1.490(3) . ?
C22 C23 1.333(3) . ?
C22 H10 0.99(3) . ?
C23 H9 0.95(3) . ?
C24 H11 0.93(3) . ?
C24 H12 0.98(3) . ?
C24 H13 0.92(4) . ?
C25 C26 1.313(3) . ?
C25 H14 1.01(3) . ?
C26 H15 0.94(3) . ?
C26 H16 0.90(3) . ?
