#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006537.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_2006537
loop_
_publ_author_name
'Warda, Salam A.'
_publ_section_title
catena-Poly[[(5-ethyl-2-methylpyridine-N)copper(II)]-μ-(N-salicylideneglycinato-O,N,O':O'')]
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1184
_journal_page_last               1186
_journal_paper_doi               10.1107/S0108270197005350
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Cu (C9 H7 N O3)(C8 H11 N)]n'
_chemical_formula_moiety         'Cu (C9 H7 N O3 )(C8 H11 N )]'
_chemical_formula_sum            'C17 H18 Cu N2 O3 n'
_chemical_formula_weight         361.87
_chemical_name_systematic
;
5-Ethyl-2-methylpyridine-(N-salicylideneglycinato)copper(II) Polymer
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.327(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5225(8)
_cell_length_b                   6.9078(3)
_cell_length_c                   17.6194(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.7
_cell_measurement_theta_min      40.3
_cell_volume                     1607.90(15)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1996b)'
_computing_publication_material  SHELXL-96
_computing_structure_refinement
'SHELXL-96 Beta Test version 03 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2509
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.8301
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   'empirical with psi-scans (Siemens, 1996a)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.499
_refine_ls_extinction_coef       0.0053(6)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0367
_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)+(0.0577P)²+1.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1051
_refine_ls_wR_factor_obs         .1042
_reflns_number_observed          2233
_reflns_number_total             2347
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1101.cif
_cod_data_source_block           etmepy
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        '[Cu (C17 H18 N2 O3)]n'
_cod_database_code               2006537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 .73927(3) .13044(6) .87508(2) .0339(2) Uani d . 1 . Cu
O1 .75717(15) .2368(3) .97857(11) .0448(5) Uani d . 1 . O
N1 .88107(17) .1564(3) .87261(13) .0333(5) Uani d . 1 . N
C1 .8438(2) .2800(4) 1.02550(16) .0391(7) Uani d . 1 . C
O2 .73765(14) -.0326(3) .78087(11) .0409(5) Uani d . 1 . O
N2 .60190(17) .0276(4) .88512(13) .0357(6) Uani d . 1 . N
C2 .8423(3) .3556(5) 1.10022(19) .0511(8) Uani d . 1 . C
H2 .7803 .3764 1.1136 .061 Uiso calc R 1 . H
C3 .9303(3) .3990(5) 1.15361(19) .0561(9) Uani d . 1 . C
H3 .9264 .4473 1.2021 .067 Uiso calc R 1 . H
O3 .83142(16) -.1105(3) .69520(12) .0436(5) Uani d . 1 . O
C4 1.0243(3) .3715(5) 1.1357(2) .0553(9) Uani d . 1 . C
H4 1.0834 .3994 1.1719 .066 Uiso calc R 1 . H
C5 1.0282(2) .3022(5) 1.06353(19) .0488(8) Uani d . 1 . C
H5 1.0912 .2841 1.0513 .059 Uiso calc R 1 . H
C6 .9399(2) .2569(4) 1.00675(16) .0368(7) Uani d . 1 . C
C7 .9530(2) .1971(4) .93127(17) .0371(7) Uani d . 1 . C
H7 1.0190 .1870 .9242 .045 Uiso calc R 1 . H
C8 .9026(2) .1027(4) .79792(17) .0379(7) Uani d . 1 . C
H8A .9663 .0334 .8059 .045 Uiso calc R 1 . H
H8B .9082 .2182 .7678 .045 Uiso calc R 1 . H
C9 .8173(2) -.0254(4) .75400(16) .0343(6) Uani d . 1 . C
C10 .5934(2) -.1484(4) .91478(18) .0434(7) Uani d . 1 . C
C11 .4997(3) -.2110(6) .9261(2) .0609(10) Uani d . 1 . C
H11 .4935 -.3334 .9466 .073 Uiso calc R 1 . H
C12 .4167(3) -.0933(6) .9073(2) .0618(10) Uani d . 1 . C
H12 .3546 -.1352 .9159 .074 Uiso calc R 1 . H
C13 .4247(2) .0879(5) .87573(19) .0490(8) Uani d . 1 . C
C14 .5199(2) .1403(5) .86589(17) .0404(7) Uani d . 1 . C
H14 .5273 .2612 .8446 .048 Uiso calc R 1 . H
C15 .6876(3) -.2676(5) .9366(2) .0594(9) Uani d . 1 . C
H15A .7435 -.1976 .9243 .089 Uiso calc R 1 . H
H15B .6786 -.3871 .9082 .089 Uiso calc R 1 . H
H15C .7011 -.2945 .9913 .089 Uiso calc R 1 . H
C16 .3372(3) .2280(7) .8533(3) .0694(11) Uani d . 1 . C
H16A .3296 .2979 .8994 .083 Uiso calc R 1 . H
H16B .3544 .3219 .8172 .083 Uiso calc R 1 . H
C17 .2378(4) .1389(9) .8171(4) .120(2) Uani d . 1 . C
H17A .1873 .2383 .8051 .179 Uiso calc R 1 . H
H17B .2188 .0481 .8527 .179 Uiso calc R 1 . H
H17C .2434 .0729 .7703 .179 Uiso calc R 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_3
_geom_angle
_geom_angle_publ_flag
O1 Cu N1 . 93.48(9) y
O1 Cu O2 . 166.68(9) y
N1 Cu O2 . 82.48(9) y
O1 Cu N2 . 89.05(9) y
N1 Cu N2 . 164.38(10) y
O2 Cu N2 . 91.56(8) y
O1 Cu O3 2_656 99.70(9) y
N1 Cu O3 2_656 102.63(9) y
O2 Cu O3 2_656 93.58(8) y
N2 Cu O3 2_656 92.11(9) y
C1 O1 Cu . 126.46(19) ?
C7 N1 C8 . 121.2(2) ?
C7 N1 Cu . 125.7(2) ?
C8 N1 Cu . 112.76(18) ?
O1 C1 C6 . 124.5(3) ?
O1 C1 C2 . 118.6(3) ?
C6 C1 C2 . 117.0(3) ?
C9 O2 Cu . 115.35(17) ?
C10 N2 C14 . 119.4(3) ?
C10 N2 Cu . 120.6(2) ?
C14 N2 Cu . 119.9(2) ?
C3 C2 C1 . 122.0(3) ?
C3 C2 H2 . 119.0(2) ?
C1 C2 H2 . 119.02(19) ?
C2 C3 C4 . 120.9(3) ?
C2 C3 H3 . 119.6(2) ?
C4 C3 H3 . 119.57(18) ?
C9 O3 Cu 2_646 135.05(19) ?
C5 C4 C3 . 118.6(3) ?
C5 C4 H4 . 120.7(2) ?
C3 C4 H4 . 120.71(19) ?
C4 C5 C6 . 122.5(3) ?
C4 C5 H5 . 118.8(2) ?
C6 C5 H5 . 118.8(2) ?
C1 C6 C5 . 119.1(3) ?
C1 C6 C7 . 123.3(2) ?
C5 C6 C7 . 117.6(3) ?
N1 C7 C6 . 125.6(3) ?
N1 C7 H7 . 117.21(17) ?
C6 C7 H7 . 117.21(15) ?
N1 C8 C9 . 109.3(2) ?
N1 C8 H8A . 109.81(15) ?
C9 C8 H8A . 109.81(15) ?
N1 C8 H8B . 109.81(15) ?
C9 C8 H8B . 109.81(15) ?
H8A C8 H8B . 108.3 ?
O3 C9 O2 . 126.0(3) ?
O3 C9 C8 . 117.6(2) ?
O2 C9 C8 . 116.3(2) ?
N2 C10 C11 . 119.7(3) ?
N2 C10 C15 . 117.4(3) ?
C11 C10 C15 . 122.9(3) ?
C12 C11 C10 . 120.3(3) ?
C12 C11 H11 . 119.8(2) ?
C10 C11 H11 . 119.8(2) ?
C11 C12 C13 . 120.3(3) ?
C11 C12 H12 . 119.9(2) ?
C13 C12 H12 . 119.9(2) ?
C14 C13 C12 . 116.3(3) ?
C14 C13 C16 . 119.7(3) ?
C12 C13 C16 . 124.0(3) ?
N2 C14 C13 . 124.0(3) ?
N2 C14 H14 . 117.99(16) ?
C13 C14 H14 . 118.0(2) ?
C10 C15 H15A . 109.47(19) ?
C10 C15 H15B . 109.47(19) ?
H15A C15 H15B . 109.5 ?
C10 C15 H15C . 109.47(19) ?
H15A C15 H15C . 109.5 ?
H15B C15 H15C . 109.5 ?
C17 C16 C13 . 115.5(4) ?
C17 C16 H16A . 108.4(3) ?
C13 C16 H16A . 108.4(2) ?
C17 C16 H16B . 108.4(3) ?
C13 C16 H16B . 108.4(2) ?
H16A C16 H16B . 107.5 ?
C16 C17 H17A . 109.5(3) ?
C16 C17 H17B . 109.5(3) ?
H17A C17 H17B . 109.5 ?
C16 C17 H17C . 109.5(3) ?
H17A C17 H17C . 109.5 ?
H17B C17 H17C . 109.5 ?
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 . 1.9328(19) y
Cu N1 . 1.936(2) y
Cu O2 . 2.0021(19) y
Cu N2 . 2.031(2) y
Cu O3 2_656 2.268(2) y
O1 C1 . 1.316(3) ?
N1 C7 . 1.290(4) ?
N1 C8 . 1.455(4) ?
C1 C6 . 1.416(4) ?
C1 C2 . 1.420(4) ?
O2 C9 . 1.267(3) ?
N2 C10 . 1.338(4) ?
N2 C14 . 1.338(4) ?
C2 C3 . 1.383(5) ?
C2 H2 . .9300 ?
C3 C4 . 1.386(6) ?
C3 H3 . .9300 ?
O3 C9 . 1.241(3) ?
O3 Cu 2_646 2.268(2) ?
C4 C5 . 1.371(5) ?
C4 H4 . .9300 ?
C5 C6 . 1.420(4) ?
C5 H5 . .9300 ?
C6 C7 . 1.439(4) ?
C7 H7 . .9300 ?
C8 C9 . 1.526(4) ?
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C10 C11 . 1.393(5) ?
C10 C15 . 1.497(5) ?
C11 C12 . 1.368(6) ?
C11 H11 . .9300 ?
C12 C13 . 1.384(5) ?
C12 H12 . .9300 ?
C13 C14 . 1.382(4) ?
C13 C16 . 1.514(5) ?
C14 H14 . .9300 ?
C15 H15A . .9600 ?
C15 H15B . .9600 ?
C15 H15C . .9600 ?
C16 C17 . 1.492(6) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 H17A . .9600 ?
C17 H17B . .9600 ?
C17 H17C . .9600 ?
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
N1 Cu O1 C1 . -7.1(3)
O2 Cu O1 C1 . 64.7(5)
N2 Cu O1 C1 . 157.4(3)
O3 Cu O1 C1 2_656 -110.6(2)
O1 Cu N1 C7 . 11.2(2)
O2 Cu N1 C7 . -156.1(2)
N2 Cu N1 C7 . -87.8(4)
O3 Cu N1 C7 2_656 111.9(2)
O1 Cu N1 C8 . -175.64(19)
O2 Cu N1 C8 . 17.12(19)
N2 Cu N1 C8 . 85.4(4)
O3 Cu N1 C8 2_656 -74.89(19)
Cu O1 C1 C6 . 0.8(4)
Cu O1 C1 C2 . -179.4(2)
O1 Cu O2 C9 . -83.4(4)
N1 Cu O2 C9 . -10.3(2)
N2 Cu O2 C9 . -175.8(2)
O3 Cu O2 C9 2_656 92.0(2)
O1 Cu N2 C10 . -89.3(2)
N1 Cu N2 C10 . 10.3(5)
O2 Cu N2 C10 . 77.4(2)
O3 Cu N2 C10 2_656 171.0(2)
O1 Cu N2 C14 . 87.1(2)
N1 Cu N2 C14 . -173.3(3)
O2 Cu N2 C14 . -106.2(2)
O3 Cu N2 C14 2_656 -12.6(2)
O1 C1 C2 C3 . 178.1(3)
C6 C1 C2 C3 . -2.1(5)
C1 C2 C3 C4 . 0.5(5)
C2 C3 C4 C5 . 0.7(5)
C3 C4 C5 C6 . -0.3(5)
O1 C1 C6 C5 . -177.7(3)
C2 C1 C6 C5 . 2.4(4)
O1 C1 C6 C7 . 5.1(5)
C2 C1 C6 C7 . -174.8(3)
C4 C5 C6 C1 . -1.3(5)
C4 C5 C6 C7 . 176.0(3)
C8 N1 C7 C6 . 178.2(3)
Cu N1 C7 C6 . -9.1(4)
C1 C6 C7 N1 . -0.6(5)
C5 C6 C7 N1 . -177.8(3)
C7 N1 C8 C9 . 153.1(3)
Cu N1 C8 C9 . -20.5(3)
Cu O3 C9 O2 2_646 -20.3(5)
Cu O3 C9 C8 2_646 160.7(2)
Cu O2 C9 O3 . -178.0(2)
Cu O2 C9 C8 . 1.0(3)
N1 C8 C9 O3 . -168.2(2)
N1 C8 C9 O2 . 12.7(3)
C14 N2 C10 C11 . -0.8(4)
Cu N2 C10 C11 . 175.6(2)
C14 N2 C10 C15 . -179.0(3)
Cu N2 C10 C15 . -2.6(4)
N2 C10 C11 C12 . -0.2(5)
C15 C10 C11 C12 . 177.9(3)
C10 C11 C12 C13 . 1.0(6)
C11 C12 C13 C14 . -0.9(5)
C11 C12 C13 C16 . -179.9(4)
C10 N2 C14 C13 . 1.0(4)
Cu N2 C14 C13 . -175.4(2)
C12 C13 C14 N2 . -0.2(5)
C16 C13 C14 N2 . 178.9(3)
C14 C13 C16 C17 . 142.2(4)
C12 C13 C16 C17 . -38.8(6)
