#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007018.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_2007018
loop_
_publ_author_name
'Warda, S. A.'
_publ_section_title
;
 <i>catena</i>-Poly[[(<i>N</i>-salicylideneglycinato-<i>N</i>,<i>O</i>,<i>O</i>')copper(II)-\m-pyrazine-<i>N</i>:<i>N</i>'-(<i>N</i>-salicylideneglycinato-<i>N</i>,<i>O</i>,<i>O</i>')copper(II)]-\m-1,4-dioxane-<i>O</i>:<i>O</i>']
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              189
_journal_page_last               191
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 (C9 H7 NO3)2 (C4 H4 N2) (C4 H8 O2)]'
_chemical_formula_sum            'C26 H26 Cu2 N4 O8'
_chemical_formula_weight         649.58
_chemical_name_systematic
;
 Polymeric Pyrazine-Bis[N-salicylideneglycinato-copper(II)]-1,4-dioxane
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.905(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5214(7)
_cell_length_b                   15.3737(18)
_cell_length_c                   9.9845(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      17.54
_cell_volume                     1284.4(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       omega
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2368
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   'psi scans (Siemens, 1996a)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.439
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1907
_reflns_number_total             2234
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    jz1247.cif
_[local]_cod_data_source_block   saazin
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2007018
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_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_type_symbol
Cu 0.84328(4) 0.557318(19) 0.27803(3) 0.02970(14) Uani d . 1 Cu
O1 0.8719(3) 0.44150(11) 0.3420(2) 0.0385(5) Uani d . 1 O
N1 0.7509(3) 0.59617(14) 0.4287(2) 0.0303(5) Uani d . 1 N
C1 0.8257(3) 0.40882(18) 0.4492(3) 0.0310(6) Uani d . 1 C
O2 0.8201(2) 0.67730(12) 0.21878(18) 0.0367(4) Uani d . 1 O
C2 0.8544(3) 0.31985(19) 0.4784(3) 0.0399(6) Uani d . 1 C
H2 0.9133 0.2874 0.4286 0.048 Uiso d R 1 H
N2 0.9448(2) 0.52470(14) 0.1165(2) 0.0294(5) Uani d . 1 N
O3 0.7349(3) 0.80645(12) 0.2745(2) 0.0506(6) Uani d . 1 O
C3 0.8075(4) 0.2805(2) 0.5877(3) 0.0466(7) Uani d . 1 C
H3 0.8348 0.2180 0.6067 0.056 Uiso d R 1 H
C4 0.7281(4) 0.3276(2) 0.6740(3) 0.0510(8) Uani d . 1 C
H4 0.6927 0.2964 0.7534 0.061 Uiso d R 1 H
O4 0.5760(2) 0.52916(14) 0.1293(2) 0.0435(5) Uani d . 1 O
C5 0.6979(4) 0.4134(2) 0.6482(3) 0.0447(7) Uani d . 1 C
H5 0.6403 0.4478 0.7048 0.054 Uiso d R 1 H
C6 0.7463(3) 0.45676(17) 0.5387(3) 0.0327(6) Uani d . 1 C
C7 0.7148(4) 0.54853(17) 0.5236(3) 0.0360(6) Uani d . 1 C
H7 0.6616 0.5752 0.5934 0.043 Uiso d R 1 H
C8 0.7138(4) 0.68884(17) 0.4229(3) 0.0370(6) Uani d . 1 C
H8B 0.7676 0.7212 0.5035 0.044 Uiso d R 1 H
H8A 0.6082 0.6984 0.4252 0.044 Uiso d R 1 H
C9 0.7591(3) 0.72877(17) 0.2959(3) 0.0332(6) Uani d . 1 C
C10 0.9245(3) 0.57500(18) 0.0054(3) 0.0352(6) Uani d . 1 C
H10 0.8632 0.6239 0.0040 0.042 Uiso d R 1 H
C11 1.0214(3) 0.44943(17) 0.1106(3) 0.0344(6) Uani d . 1 C
H11 1.0347 0.4120 0.1895 0.041 Uiso d R 1 H
C12 0.4806(4) 0.5861(2) 0.0361(3) 0.0477(8) Uani d . 1 C
H12B 0.3657 0.5845 0.0546 0.057 Uiso d R 1 H
H12A 0.5204 0.6437 0.0454 0.057 Uiso d R 1 H
C13 0.5218(4) 0.4414(2) 0.1086(3) 0.0472(8) Uani d . 1 C
H13B 0.4136 0.4381 0.1357 0.057 Uiso d R 1 H
H13A 0.6007 0.3990 0.1629 0.057 Uiso d R 1 H
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
Cu 0.0435(2) 0.0287(2) 0.0202(2) -0.00184(13) 0.01463(14) 0.00026(12)
O1 0.0591(12) 0.0340(11) 0.0278(11) -0.0078(8) 0.0223(9) -0.0046(8)
N1 0.0415(12) 0.0304(12) 0.0209(11) 0.0002(9) 0.0104(9) 0.0012(9)
C1 0.0364(13) 0.0362(14) 0.0200(12) 0.0013(11) 0.0043(10) 0.0008(11)
O2 0.0597(12) 0.0297(9) 0.0246(9) 0.0004(9) 0.0182(8) -0.0001(8)
C2 0.0509(17) 0.0362(15) 0.0329(15) -0.0032(13) 0.0086(12) -0.0019(12)
N2 0.0355(11) 0.0321(11) 0.0236(11) -0.0015(9) 0.0130(9) -0.0003(9)
O3 0.0903(17) 0.0279(11) 0.0363(12) -0.0047(10) 0.0186(11) -0.0006(9)
C3 0.0560(19) 0.0363(16) 0.0469(18) 0.0000(14) 0.0079(15) -0.0125(14)
C4 0.063(2) 0.0555(19) 0.0371(16) 0.0036(16) 0.0153(15) -0.0181(15)
O4 0.0538(12) 0.0465(11) 0.0274(10) 0.0087(10) 0.0005(9) 0.0021(9)
C5 0.0596(19) 0.0499(17) 0.0291(15) 0.0026(15) 0.0197(14) -0.0054(14)
C6 0.0408(14) 0.0371(15) 0.0212(13) 0.0011(11) 0.0090(11) -0.0014(11)
C7 0.0480(16) 0.0389(15) 0.0233(13) 0.0007(12) 0.0127(12) 0.0058(11)
C8 0.0552(17) 0.0315(14) 0.0285(14) -0.0011(12) 0.0185(12) 0.0027(11)
C9 0.0441(15) 0.0310(14) 0.0236(13) 0.0020(11) 0.0040(11) 0.0047(11)
C10 0.0457(15) 0.0334(14) 0.0309(15) -0.0105(12) 0.0180(12) -0.0055(12)
C11 0.0467(15) 0.0345(14) 0.0259(14) -0.0063(12) 0.0164(12) -0.0057(11)
C12 0.0580(19) 0.0407(16) 0.0417(18) 0.0026(15) 0.0026(15) 0.0053(14)
C13 0.0575(19) 0.0476(18) 0.0348(17) 0.0108(14) 0.0047(14) -0.0053(13)
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 N1 . . 94.24(9) y
O1 Cu O2 . . 177.73(9) y
N1 Cu O2 . . 84.83(8) y
O1 Cu N2 . . 89.35(9) y
N1 Cu N2 . . 176.13(9) y
O2 Cu N2 . . 91.52(8) y
O1 Cu O4 . . 94.71(8) y
N1 Cu O4 . . 93.24(8) y
O2 Cu O4 . . 87.42(8) y
N2 Cu O4 . . 87.88(8) y
C1 O1 Cu . . 126.73(17) ?
C7 N1 C8 . . 120.5(2) ?
C7 N1 Cu . . 126.39(19) ?
C8 N1 Cu . . 113.00(16) ?
O1 C1 C2 . . 118.3(2) ?
O1 C1 C6 . . 124.5(2) ?
C2 C1 C6 . . 117.2(2) ?
C9 O2 Cu . . 115.75(17) ?
C3 C2 C1 . . 121.8(3) ?
C3 C2 H2 . . 117.6 ?
C1 C2 H2 . . 120.4 ?
C11 N2 C10 . . 116.9(2) ?
C11 N2 Cu . . 122.23(18) ?
C10 N2 Cu . . 120.57(18) ?
C2 C3 C4 . . 120.8(3) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 120.3 ?
C5 C4 C3 . . 118.9(3) ?
C5 C4 H4 . . 122.0 ?
C3 C4 H4 . . 119.1 ?
C12 O4 C13 . . 111.0(2) ?
C12 O4 Cu . . 128.75(18) ?
C13 O4 Cu . . 118.75(18) ?
C4 C5 C6 . . 122.3(3) ?
C4 C5 H5 . . 121.1 ?
C6 C5 H5 . . 116.7 ?
C5 C6 C1 . . 119.1(3) ?
C5 C6 C7 . . 118.0(3) ?
C1 C6 C7 . . 122.9(2) ?
N1 C7 C6 . . 124.9(3) ?
N1 C7 H7 . . 119.4 ?
C6 C7 H7 . . 115.7 ?
N1 C8 C9 . . 109.9(2) ?
N1 C8 H8B . . 113.4 ?
C9 C8 H8B . . 109.0 ?
N1 C8 H8A . . 111.3 ?
C9 C8 H8A . . 111.1 ?
H8B C8 H8A . . 101.9 ?
O3 C9 O2 . . 124.9(3) ?
O3 C9 C8 . . 118.5(2) ?
O2 C9 C8 . . 116.6(2) ?
N2 C10 C11 . 3_765 121.9(2) ?
N2 C10 H10 . . 118.1 ?
C11 C10 H10 3_765 . 119.6 ?
N2 C11 C10 . 3_765 121.1(2) ?
N2 C11 H11 . . 117.7 ?
C10 C11 H11 3_765 . 121.2 ?
O4 C12 C13 . 3_665 111.2(3) ?
O4 C12 H12B . . 108.3 ?
C13 C12 H12B 3_665 . 109.0 ?
O4 C12 H12A . . 111.3 ?
C13 C12 H12A 3_665 . 107.3 ?
H12B C12 H12A . . 109.8 ?
O4 C13 C12 . 3_665 110.5(3) ?
O4 C13 H13B . . 107.1 ?
C12 C13 H13B 3_665 . 113.4 ?
O4 C13 H13A . . 111.4 ?
C12 C13 H13A 3_665 . 102.7 ?
H13B C13 H13A . . 111.8 ?
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 . 1.8918(18) y
Cu N1 . 1.920(2) y
Cu O2 . 1.9357(18) y
Cu N2 . 2.032(2) y
Cu O4 . 2.510(2) y
O1 C1 . 1.309(3) ?
N1 C7 . 1.280(3) ?
N1 C8 . 1.458(3) ?
C1 C2 . 1.410(4) ?
C1 C6 . 1.424(4) ?
O2 C9 . 1.281(3) ?
C2 C3 . 1.371(4) ?
C2 H2 . 0.9185 ?
N2 C11 . 1.335(3) ?
N2 C10 . 1.336(3) ?
O3 C9 . 1.224(3) ?
C3 C4 . 1.395(5) ?
C3 H3 . 0.9984 ?
C4 C5 . 1.360(5) ?
C4 H4 . 1.0193 ?
O4 C12 . 1.416(4) ?
O4 C13 . 1.428(3) ?
C5 C6 . 1.408(4) ?
C5 H5 . 0.9710 ?
C6 C7 . 1.439(4) ?
C7 H7 . 0.9896 ?
C8 C9 . 1.523(4) ?
C8 H8B . 0.9831 ?
C8 H8A . 0.9159 ?
C10 C11 3_765 1.377(4) ?
C10 H10 . 0.9143 ?
C11 C10 3_765 1.377(4) ?
C11 H11 . 0.9647 ?
C12 C13 3_665 1.501(5) ?
C12 H12B . 1.0308 ?
C12 H12A . 0.9474 ?
C13 C12 3_665 1.501(5) ?
C13 H13B . 1.0097 ?
C13 H13A . 1.0164 ?
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_4
_geom_torsion
N1 Cu O1 C1 . -4.4(2)
O2 Cu O1 C1 . -70(2)
N2 Cu O1 C1 . 177.0(2)
O4 Cu O1 C1 . 89.2(2)
O1 Cu N1 C7 . 5.9(2)
O2 Cu N1 C7 . -176.2(2)
N2 Cu N1 C7 . 164.2(12)
O4 Cu N1 C7 . -89.1(2)
O1 Cu N1 C8 . -177.72(19)
O2 Cu N1 C8 . 0.19(18)
N2 Cu N1 C8 . -19.4(14)
O4 Cu N1 C8 . 87.31(18)
Cu O1 C1 C2 . -178.32(19)
Cu O1 C1 C6 . 1.0(4)
O1 Cu O2 C9 . 66(2)
N1 Cu O2 C9 . -0.02(19)
N2 Cu O2 C9 . 178.68(19)
O4 Cu O2 C9 . -93.52(19)
O1 C1 C2 C3 . 179.1(3)
C6 C1 C2 C3 . -0.3(4)
O1 Cu N2 C11 . 11.8(2)
N1 Cu N2 C11 . -146.5(12)
O2 Cu N2 C11 . -166.1(2)
O4 Cu N2 C11 . 106.6(2)
O1 Cu N2 C10 . -162.0(2)
N1 Cu N2 C10 . 39.6(13)
O2 Cu N2 C10 . 20.1(2)
O4 Cu N2 C10 . -67.3(2)
C1 C2 C3 C4 . -0.5(5)
C2 C3 C4 C5 . 0.1(5)
O1 Cu O4 C12 . 174.1(2)
N1 Cu O4 C12 . -91.4(2)
O2 Cu O4 C12 . -6.7(2)
N2 Cu O4 C12 . 84.9(2)
O1 Cu O4 C13 . 9.4(2)
N1 Cu O4 C13 . 103.9(2)
O2 Cu O4 C13 . -171.4(2)
N2 Cu O4 C13 . -79.8(2)
C3 C4 C5 C6 . 1.1(5)
C4 C5 C6 C1 . -1.8(5)
C4 C5 C6 C7 . 177.3(3)
O1 C1 C6 C5 . -177.9(3)
C2 C1 C6 C5 . 1.4(4)
O1 C1 C6 C7 . 2.9(4)
C2 C1 C6 C7 . -177.7(3)
C8 N1 C7 C6 . 179.9(3)
Cu N1 C7 C6 . -4.0(4)
C5 C6 C7 N1 . 179.5(3)
C1 C6 C7 N1 . -1.3(5)
C7 N1 C8 C9 . 176.3(2)
Cu N1 C8 C9 . -0.3(3)
Cu O2 C9 O3 . 179.7(2)
Cu O2 C9 C8 . -0.2(3)
N1 C8 C9 O3 . -179.6(2)
N1 C8 C9 O2 . 0.3(3)
C11 N2 C10 C11 3_765 -0.5(5)
Cu N2 C10 C11 3_765 173.6(2)
C10 N2 C11 C10 3_765 0.5(5)
Cu N2 C11 C10 3_765 -173.5(2)
C13 O4 C12 C13 3_665 56.6(4)
Cu O4 C12 C13 3_665 -109.1(3)
C12 O4 C13 C12 3_665 -56.2(4)
Cu O4 C13 C12 3_665 111.0(3)