#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006505
loop_
_publ_author_name
'Warda, Salam A.'
_publ_section_title
;Monomeric
 (Pyrazine-N)(N-salicylidene-α-amino-2-methylpropanoato-O,N,O')copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1186
_journal_page_last               1188
_journal_paper_doi               10.1107/S010827019700543X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C11H11NO3 Cu(II) C4H4N2'
_chemical_formula_iupac          '[Cu (C4 H4 N2) (C11 H11 N O3)]'
_chemical_formula_sum            'C15 H15 Cu N3 O3'
_chemical_formula_weight         348.84
_chemical_name_systematic
;
Monomeric (Pyrazine)(N-salicylideneaminoisobutyrato)copper(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7240(4)
_cell_length_b                   6.7030(5)
_cell_length_c                   16.8484(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      18.51
_cell_volume                     1436.98(16)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms, 1996)'
_computing_molecular_graphics    'XP SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick,1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3160
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type
'empirical with \y scans, (PREP; Siemens, 1996a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          .0263
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[σ²(Fo²)+(0.0495P)²+0.3196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0814
_refine_ls_wR_factor_obs         .0779
_reflns_number_observed          1395
_reflns_number_total             1592
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1198.cif
_cod_data_source_block           isopzn97
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        1437.00(16)
_cod_database_code               2006505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu .41220(2) .2500 .429551(17) .03767(14) Uani d S 1 . Cu
O1 .48653(13) .2500 .52604(11) .0467(5) Uani d S 1 . O
N1 .53630(15) .2500 .36423(12) .0378(5) Uani d S 1 . N
C1 .58869(17) .2500 .53476(17) .0386(6) Uani d S 1 . C
N2 .27490(16) .2500 .49067(13) .0409(5) Uani d S 1 . N
O2 .33900(14) .2500 .32988(11) .0502(5) Uani d S 1 . O
C2 .6307(2) .2500 .61258(16) .0467(6) Uani d S 1 . C
H2 .5831 .2500 .6534 .056 Uiso d SR 1 . H
N3 .08450(19) .2500 .57191(17) .0727(11) Uani d S 1 . N
C3 .7363(2) .2500 .62682(18) .0518(7) Uani d S 1 . C
H3 .7650 .2500 .6797 .062 Uiso d SR 1 . H
O3 .35974(18) .2500 .20051(14) .1018(12) Uani d S 1 . O
C4 .8075(2) .2500 .56476(17) .0491(7) Uani d S 1 . C
H4 .8766 .2500 .5729 .059 Uiso d SR 1 . H
C5 .77047(19) .2500 .48833(18) .0455(6) Uani d S 1 . C
H5 .8183 .2500 .4429 .055 Uiso d SR 1 . H
C6 .66164(18) .2500 .47180(15) .0387(5) Uani d S 1 . C
C7 .63115(19) .2500 .38929(15) .0403(6) Uani d S 1 . C
H7 .6891 .2500 .3489 .048 Uiso d SR 1 . H
C8 .5157(2) .2500 .27742(15) .0432(6) Uani d S 1 . C
C9 .3954(2) .2500 .26703(18) .0547(8) Uani d S 1 . C
C10 .56147(17) .0633(3) .23918(12) .0556(5) Uani d . 1 . C
H10C .6374 .0643 .2414 .083 Uiso d R 1 . H
H10B .5418 .0548 .1886 .083 Uiso d R 1 . H
H10A .5383 -.0507 .2672 .083 Uiso d R 1 . H
C12 .1833(2) .2500 .45291(18) .0515(7) Uani d S 1 . C
H12 .1877 .2500 .3965 .062 Uiso d SR 1 . H
C13 .0894(2) .2500 .4933(2) .0665(10) Uani d S 1 . C
H13 .0274 .2500 .4654 .080 Uiso d SR 1 . H
C14 .1756(2) .2500 .60890(19) .0687(10) Uani d S 1 . C
H14 .1723 .2500 .6639 .082 Uiso d SR 1 . H
C15 .2706(2) .2500 .56971(16) .0524(7) Uani d S 1 . C
H15 .3388 .2500 .5980 .063 Uiso d SR 1 . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu O2 . . 178.83(7) y
O1 Cu N1 . . 94.69(8) y
O2 Cu N1 . . 84.14(8) y
O1 Cu N2 . . 89.67(8) y
O2 Cu N2 . . 91.50(8) y
N1 Cu N2 . . 175.64(9) y
C1 O1 Cu . . 126.63(18) ?
C7 N1 C8 . . 119.4(2) ?
C7 N1 Cu . . 125.84(17) ?
C8 N1 Cu . . 114.73(16) ?
O1 C1 C6 . . 124.7(2) ?
O1 C1 C2 . . 118.6(2) ?
C6 C1 C2 . . 116.7(2) ?
C12 N2 C15 . . 116.3(2) ?
C12 N2 Cu . . 120.86(19) ?
C15 N2 Cu . . 122.88(19) ?
C9 O2 Cu . . 116.84(17) ?
C3 C2 C1 . . 122.3(3) ?
C3 C2 H2 . . 121.21(17) ?
C1 C2 H2 . . 116.52(14) ?
C14 N3 C13 . . 115.6(3) ?
C2 C3 C4 . . 120.8(3) ?
C2 C3 H3 . . 122.37(18) ?
C4 C3 H3 . . 116.83(17) ?
C5 C4 C3 . . 119.0(2) ?
C5 C4 H4 . . 119.03(16) ?
C3 C4 H4 . . 122.00(17) ?
C4 C5 C6 . . 121.5(3) ?
C4 C5 H5 . . 121.39(16) ?
C6 C5 H5 . . 117.12(16) ?
C1 C6 C5 . . 119.8(2) ?
C1 C6 C7 . . 123.2(2) ?
C5 C6 C7 . . 117.0(2) ?
N1 C7 C6 . . 124.9(2) ?
N1 C7 H7 . . 117.98(14) ?
C6 C7 H7 . . 117.14(13) ?
N1 C8 C10 . 7_565 110.42(14) ?
N1 C8 C10 . . 110.43(14) ?
C10 C8 C10 7_565 . 110.5(2) ?
N1 C8 C9 . . 106.7(2) ?
C10 C8 C9 7_565 . 109.37(15) ?
C10 C8 C9 . . 109.37(15) ?
O3 C9 O2 . . 123.8(3) ?
O3 C9 C8 . . 118.6(3) ?
O2 C9 C8 . . 117.6(2) ?
C8 C10 H10C . . 111.09(12) ?
C8 C10 H10B . . 110.50(13) ?
H10C C10 H10B . . 108.5 ?
C8 C10 H10A . . 109.50(11) ?
H10C C10 H10A . . 107.3 ?
H10B C10 H10A . . 109.8 ?
N2 C12 C13 . . 121.7(3) ?
N2 C12 H12 . . 115.27(16) ?
C13 C12 H12 . . 123.00(19) ?
N3 C13 C12 . . 122.3(3) ?
N3 C13 H13 . . 118.05(17) ?
C12 C13 H13 . . 119.60(19) ?
N3 C14 C15 . . 123.1(3) ?
N3 C14 H14 . . 115.65(17) ?
C15 C14 H14 . . 121.27(18) ?
N2 C15 C14 . . 121.0(3) ?
N2 C15 H15 . . 116.45(16) ?
C14 C15 H15 . . 122.54(18) ?
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
Cu O1 . 1.8808(18) y
Cu O2 . 1.9204(18) y
Cu N1 . 1.925(2) y
Cu N2 . 2.028(2) y
O1 C1 . 1.308(3) ?
N1 C7 . 1.279(3) ?
N1 C8 . 1.486(3) ?
C1 C6 . 1.410(4) ?
C1 C2 . 1.416(4) ?
N2 C12 . 1.328(4) ?
N2 C15 . 1.333(3) ?
O2 C9 . 1.279(3) ?
C2 C3 . 1.366(4) ?
C2 H2 . .9158 ?
N3 C14 . 1.316(4) ?
N3 C13 . 1.327(4) ?
C3 C4 . 1.384(4) ?
C3 H3 . .9636 ?
O3 C9 . 1.209(4) ?
C4 C5 . 1.371(4) ?
C4 H4 . .8893 ?
C5 C6 . 1.413(3) ?
C5 H5 . .9784 ?
C6 C7 . 1.443(4) ?
C7 H7 . 1.0034 ?
C8 C10 7_565 1.523(3) ?
C8 C10 . 1.523(3) ?
C8 C9 . 1.540(4) ?
C10 H10C . .9673 ?
C10 H10B . .8902 ?
C10 H10A . .9450 ?
C12 C13 . 1.374(4) ?
C12 H12 . .9527 ?
C13 H13 . .9184 ?
C14 C15 . 1.377(4) ?
C14 H14 . .9273 ?
C15 H15 . .9902 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Cu O1 C1 . . 0.000(8)
N1 Cu O1 C1 . . 0.0
N2 Cu O1 C1 . . 180.0
O1 Cu N1 C7 . . 0.0
O2 Cu N1 C7 . . 180.0
N2 Cu N1 C7 . . 180.000(2)
O1 Cu N1 C8 . . 180.0
O2 Cu N1 C8 . . 0.0
N2 Cu N1 C8 . . 0.000(2)
Cu O1 C1 C6 . . 0.0
Cu O1 C1 C2 . . 180.0
O1 Cu N2 C12 . . 180.0
O2 Cu N2 C12 . . 0.0
N1 Cu N2 C12 . . 0.000(2)
O1 Cu N2 C15 . . 0.0
O2 Cu N2 C15 . . 180.0
N1 Cu N2 C15 . . 180.000(2)
O1 Cu O2 C9 . . 0.000(5)
N1 Cu O2 C9 . . 0.0
N2 Cu O2 C9 . . 180.0
O1 C1 C2 C3 . . 180.0
C6 C1 C2 C3 . . 0.0
C1 C2 C3 C4 . . 0.0
C2 C3 C4 C5 . . 0.0
C3 C4 C5 C6 . . 0.0
O1 C1 C6 C5 . . 180.0
C2 C1 C6 C5 . . 0.0
O1 C1 C6 C7 . . 0.0
C2 C1 C6 C7 . . 180.0
C4 C5 C6 C1 . . 0.0
C4 C5 C6 C7 . . 180.0
C8 N1 C7 C6 . . 180.0
Cu N1 C7 C6 . . 0.0
C1 C6 C7 N1 . . 0.0
C5 C6 C7 N1 . . 180.0
C7 N1 C8 C10 . 7_565 -61.25(15)
Cu N1 C8 C10 . 7_565 118.75(15)
C7 N1 C8 C10 . . 61.25(15)
Cu N1 C8 C10 . . -118.75(15)
C7 N1 C8 C9 . . 180.0
Cu N1 C8 C9 . . 0.0
Cu O2 C9 O3 . . 180.0
Cu O2 C9 C8 . . 0.0
N1 C8 C9 O3 . . 180.0
C10 C8 C9 O3 7_565 . 60.56(15)
C10 C8 C9 O3 . . -60.56(15)
N1 C8 C9 O2 . . 0.0
C10 C8 C9 O2 7_565 . -119.44(15)
C10 C8 C9 O2 . . 119.44(15)
C15 N2 C12 C13 . . 0.0
Cu N2 C12 C13 . . 180.0
C14 N3 C13 C12 . . 0.0
N2 C12 C13 N3 . . 0.0
C13 N3 C14 C15 . . 0.0
C12 N2 C15 C14 . . 0.0
Cu N2 C15 C14 . . 180.0
N3 C14 C15 N2 . . 0.0
