#------------------------------------------------------------------------------
#$Date: 2017-01-21 04:01:16 +0200 (Sat, 21 Jan 2017) $
#$Revision: 190797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242030.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_2242030
loop_
_publ_author_name
'Poyraz, Mehmet'
'Sarı, Musa'
_publ_section_title
;
 Crystal structure of
 catena-poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              209
_journal_page_last               212
_journal_paper_doi               10.1107/S2056989017000780
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C9 H8 N2 O)2]'
_chemical_formula_moiety         'C22 H22 Cu N4 O6'
_chemical_formula_sum            'C22 H22 Cu N4 O6'
_chemical_formula_weight         501.99
_chemical_name_systematic
catena-Poly[[bis(acetato-κO)copper(II)]-bis[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.545(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2029(15)
_cell_length_b                   15.089(2)
_cell_length_c                   7.7814(11)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.15
_cell_volume                     1114.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40729
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         3.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+1.2448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2156
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4035sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1114.2(3)
_cod_database_code               2242030
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .0002014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
C C1 0.7431(2) 0.55700(18) 0.5692(3) 0.0350(5) Uani d 1
H H1 0.7461 0.5059 0.6420 0.042 Uiso calc 1
C C2 0.7933(4) 0.6526(2) 0.4009(5) 0.0601(9) Uani d 1
H H2 0.8394 0.6819 0.3308 0.072 Uiso calc 1
C C3 0.6778(4) 0.6824(2) 0.4266(5) 0.0656(10) Uani d 1
H H3 0.6285 0.7359 0.3794 0.079 Uiso calc 1
C C4 0.5265(2) 0.62360(16) 0.5918(3) 0.0333(5) Uani d 1
C C5 0.5302(3) 0.57796(19) 0.7472(4) 0.0408(6) Uani d 1
H H5 0.6125 0.5463 0.8195 0.049 Uiso calc 1
C C6 0.4129(3) 0.5787(2) 0.7968(4) 0.0430(6) Uani d 1
H H6 0.4149 0.5470 0.9033 0.052 Uiso calc 1
C C7 0.2929(2) 0.62494(18) 0.6930(3) 0.0370(6) Uani d 1
C C8 0.2926(3) 0.67390(18) 0.5434(4) 0.0419(6) Uani d 1
H H8 0.2126 0.7087 0.4760 0.050 Uiso calc 1
C C9 0.4084(3) 0.67258(18) 0.4912(4) 0.0403(6) Uani d 1
H H9 0.4069 0.7053 0.3861 0.048 Uiso calc 1
C C10 0.9356(3) 0.56669(19) 0.1300(3) 0.0402(6) Uani d 1
C C11 0.9592(4) 0.6405(2) 0.0154(4) 0.0617(9) Uani d 1
H H11A 0.9094 0.6273 -0.1159 0.093 Uiso calc 1
H H11B 1.0603 0.6463 0.0408 0.093 Uiso calc 1
H H11C 0.9234 0.6961 0.0464 0.093 Uiso calc 1
N N1 0.8345(2) 0.57396(15) 0.4905(3) 0.0368(5) Uani d 1
N N2 0.6450(2) 0.62096(14) 0.5338(3) 0.0362(5) Uani d 1
Cu Cu1 1.0000 0.5000 0.5000 0.03750(14) Uani d 1
O O1 0.8401(2) 0.51168(15) 0.0597(3) 0.0528(5) Uani d 1
O O2 1.01849(18) 0.56716(14) 0.2987(2) 0.0455(5) Uani d 1
O O3 0.17326(19) 0.62330(15) 0.7320(3) 0.0502(5) Uani d 1
H H3A 0.1775 0.5811 0.8043 0.075 Uiso calc 1
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 C1 N2 . . 111.5(2) ?
N2 C1 Cu1 . . 143.71(17) ?
N1 C1 H1 . . 124.2 ?
N2 C1 H1 . . 124.2 ?
Cu1 C1 H1 . . 92.1 ?
C3 C2 N1 . . 109.8(3) ?
C3 C2 Cu1 . . 141.7(2) ?
C3 C2 H2 . . 125.1 ?
N1 C2 H2 . . 125.1 ?
Cu1 C2 H2 . . 93.2 ?
C2 C3 N2 . . 106.8(3) ?
C2 C3 H3 . . 126.6 ?
N2 C3 H3 . . 126.6 ?
C5 C4 C9 . . 120.0(2) ?
C5 C4 N2 . . 120.4(2) ?
C9 C4 N2 . . 119.6(2) ?
C4 C5 C6 . . 119.4(2) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C7 C6 C5 . . 120.7(2) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
O3 C7 C8 . . 118.3(2) ?
O3 C7 C6 . . 122.3(2) ?
C8 C7 C6 . . 119.4(2) ?
O3 C7 Cu1 . 1_455 51.02(13) ?
C8 C7 Cu1 . 1_455 101.33(16) ?
C6 C7 Cu1 . 1_455 115.23(18) ?
C7 C8 C9 . . 120.2(2) ?
C7 C8 Cu1 . 1_455 58.39(14) ?
C9 C8 Cu1 . 1_455 132.43(19) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
Cu1 C8 H8 1_455 . 81.3 ?
C8 C9 C4 . . 120.1(2) ?
C8 C9 H9 . . 120.0 ?
C4 C9 H9 . . 120.0 ?
O1 C10 O2 . . 125.0(3) ?
O1 C10 C11 . . 120.3(3) ?
O2 C10 C11 . . 114.7(3) ?
O1 C10 Cu1 . . 93.50(16) ?
C11 C10 Cu1 . . 145.5(2) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 N1 C2 . . 105.7(2) ?
C1 N1 Cu1 . . 127.34(18) ?
C2 N1 Cu1 . . 127.00(18) ?
C1 N2 C3 . . 106.3(2) ?
C1 N2 C4 . . 127.2(2) ?
C3 N2 C4 . . 126.5(2) ?
O2 Cu1 O2 3_766 . 180.0 ?
O2 Cu1 N1 3_766 . 89.44(8) ?
O2 Cu1 N1 . . 90.56(8) y
O2 Cu1 N1 3_766 3_766 90.56(8) ?
O2 Cu1 N1 . 3_766 89.44(8) ?
N1 Cu1 N1 . 3_766 180.0 y
O2 Cu1 O3 3_766 3_666 86.94(7) ?
O2 Cu1 O3 . 3_666 93.06(7) y
N1 Cu1 O3 . 3_666 91.31(7) y
N1 Cu1 O3 3_766 3_666 88.69(7) ?
O2 Cu1 O3 3_766 1_655 93.06(7) ?
O2 Cu1 O3 . 1_655 86.94(7) y
N1 Cu1 O3 . 1_655 88.69(7) y
N1 Cu1 O3 3_766 1_655 91.31(7) ?
O3 Cu1 O3 3_666 1_655 180.00(7) ?
C10 O1 Cu1 . . 63.78(14) ?
C10 O2 Cu1 . . 127.36(18) ?
C7 O3 Cu1 . 1_455 106.23(16) ?
C7 O3 H3A . . 109.5 ?
Cu1 O3 H3A 1_455 . 77.8 ?
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
C1 N1 . 1.315(3) ?
C1 N2 . 1.345(3) ?
C1 Cu1 . 2.989(2) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.343(4) ?
C2 N1 . 1.361(4) ?
C2 Cu1 . 3.024(3) ?
C2 H2 . 0.9500 ?
C3 N2 . 1.369(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.380(3) ?
C4 C9 . 1.385(3) ?
C4 N2 . 1.438(3) ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.383(4) ?
C6 H6 . 0.9500 ?
C7 O3 . 1.363(3) ?
C7 C8 . 1.377(4) ?
C7 Cu1 1_455 3.383(2) ?
C8 C9 . 1.383(4) ?
C8 Cu1 1_455 3.895(3) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 O1 . 1.244(3) ?
C10 O2 . 1.274(3) ?
C10 C11 . 1.501(4) ?
C10 Cu1 . 2.888(3) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
N1 Cu1 . 2.003(2) y
Cu1 O2 3_766 1.9322(18) ?
Cu1 O2 . 1.9322(18) y
Cu1 N1 3_766 2.003(2) ?
Cu1 O3 3_666 2.739(2) ?
Cu1 O3 1_655 2.739(2) ?
O3 Cu1 1_455 2.739(2) y
O3 H3A . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5 O1 1_556 0.95 2.44 3.356(3) 161.0
O3 H3A O1 3_666 0.84 1.80 2.637(3) 171.7
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
N1 C2 C3 N2 . . -0.4(4)
Cu1 C2 C3 N2 . . -0.5(6)
C9 C4 C5 C6 . . 2.6(4)
N2 C4 C5 C6 . . -177.6(3)
C4 C5 C6 C7 . . -0.3(4)
C5 C6 C7 O3 . . 176.5(3)
C5 C6 C7 C8 . . -2.9(4)
C5 C6 C7 Cu1 . 1_455 118.1(3)
O3 C7 C8 C9 . . -175.6(3)
C6 C7 C8 C9 . . 3.8(4)
Cu1 C7 C8 C9 1_455 . -123.9(2)
O3 C7 C8 Cu1 . 1_455 -51.63(19)
C6 C7 C8 Cu1 . 1_455 127.7(3)
C7 C8 C9 C4 . . -1.5(4)
Cu1 C8 C9 C4 1_455 . -74.7(3)
C5 C4 C9 C8 . . -1.7(4)
N2 C4 C9 C8 . . 178.5(2)
N2 C1 N1 C2 . . 0.2(3)
Cu1 C1 N1 C2 . . -179.9(3)
N2 C1 N1 Cu1 . . -179.88(16)
C3 C2 N1 C1 . . 0.1(4)
Cu1 C2 N1 C1 . . 179.9(3)
C3 C2 N1 Cu1 . . -179.8(2)
N1 C1 N2 C3 . . -0.4(3)
Cu1 C1 N2 C3 . . -0.5(4)
N1 C1 N2 C4 . . 177.9(2)
Cu1 C1 N2 C4 . . 177.83(19)
C2 C3 N2 C1 . . 0.5(4)
C2 C3 N2 C4 . . -177.9(3)
C5 C4 N2 C1 . . 25.2(4)
C9 C4 N2 C1 . . -155.1(3)
C5 C4 N2 C3 . . -156.8(3)
C9 C4 N2 C3 . . 23.0(4)
O2 C10 O1 Cu1 . . 6.7(2)
C11 C10 O1 Cu1 . . -172.5(3)
O1 C10 O2 Cu1 . . -12.6(4)
C11 C10 O2 Cu1 . . 166.60(19)
C8 C7 O3 Cu1 . 1_455 81.4(3)
C6 C7 O3 Cu1 . 1_455 -97.9(3)

_cod_database_fobs_code 2242030
