#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/55/2215523.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_2215523
loop_
_publ_author_name
'Guang-Bo Che'
'Yang Liu'
'Lu Lu'
'Jun Sun'
'Jian Wang'
_publ_section_title
catena-Poly[[bis(1-ethyl-1H-imidazole-κN³)copper(II)]-μ-benzene-1,4-dicarboxylato]
_journal_coeditor_code           HB2556
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2612
_journal_page_last               m2612
_journal_paper_doi               10.1107/S1600536807046879
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C5 H8 N2)2]'
_chemical_formula_moiety         'C18 H20 Cu N4 O4'
_chemical_formula_sum            'C18 H20 Cu N4 O4'
_chemical_formula_weight         419.92
_chemical_name_systematic
;
catena-Poly[[bis(1-ethyl-1H-imidazole-\kN³)copper(II)]-μ-
benzene-1,4-dicarboxylato]
;
_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           SHELXL97
_cell_angle_alpha                93.14(3)
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                105.54(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6864(15)
_cell_length_b                   10.948(2)
_cell_length_c                   11.372(2)
_cell_measurement_reflns_used    7742
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     918.8(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0729P)²+0.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3397
_reflns_number_total             4136
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2556.cif
_cod_data_source_block           I
_cod_database_code               2215523
_cod_database_fobs_code          2215523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
Cu Cu2 1.0000 0.5000 1.5000 0.02771(12) Uani d S 1
Cu Cu1 1.0000 0.0000 1.0000 0.02926(12) Uani d S 1
O O3 0.9107(2) 0.27569(14) 1.36307(14) 0.0467(4) Uani d . 1
O O2 0.93649(19) 0.17782(13) 0.86458(14) 0.0439(4) Uani d . 1
O O1 1.04795(19) 0.18231(12) 1.04847(13) 0.0374(3) Uani d . 1
C C9 0.6494(3) 0.3343(2) 1.5848(3) 0.0571(7) Uani d . 1
H H9 0.6743 0.2585 1.5609 0.069 Uiso calc R 1
O O4 1.03966(18) 0.33904(12) 1.54287(13) 0.0360(3) Uani d . 1
N N2 0.5345(3) -0.0014(2) 1.16622(18) 0.0484(5) Uani d . 1
N N1 0.7624(2) -0.03149(17) 1.07038(15) 0.0361(4) Uani d . 1
N N4 0.5146(2) 0.4683(2) 1.65828(17) 0.0414(4) Uani d . 1
N N3 0.7593(2) 0.45316(18) 1.57218(16) 0.0369(4) Uani d . 1
C C8 1.0313(3) -0.03193(18) 1.61379(18) 0.0352(4) Uani d . 1
H H8 1.0523 -0.0534 1.6901 0.042 Uiso calc R 1
C C13 0.4459(4) 0.5512(4) 1.8516(3) 0.0774(11) Uani d . 1
H H13A 0.4327 0.4717 1.8867 0.116 Uiso calc R 1
H H13B 0.3707 0.5970 1.8890 0.116 Uiso calc R 1
H H13C 0.5700 0.6006 1.8617 0.116 Uiso calc R 1
C C18 0.4524(5) 0.0567(5) 1.3606(3) 0.0932(14) Uani d . 1
H H18A 0.4053 -0.0296 1.3802 0.140 Uiso calc R 1
H H18B 0.3925 0.1101 1.4031 0.140 Uiso calc R 1
H H18C 0.5800 0.0844 1.3817 0.140 Uiso calc R 1
C C2 0.9975(2) 0.37248(17) 0.98204(17) 0.0290(4) Uani d . 1
C C14 0.6978(3) 0.0531(2) 1.1280(2) 0.0426(5) Uani d . 1
H H14 0.7576 0.1391 1.1405 0.051 Uiso calc R 1
C C4 1.0389(3) 0.56046(18) 1.11242(18) 0.0333(4) Uani d . 1
H H4 1.0650 0.6009 1.1877 0.040 Uiso calc R 1
C C3 1.0364(2) 0.43359(18) 1.09464(18) 0.0337(4) Uani d . 1
H H3 1.0607 0.3892 1.1580 0.040 Uiso calc R 1
C C15 0.6332(3) -0.1453(2) 1.0739(2) 0.0469(5) Uani d . 1
H H15 0.6414 -0.2229 1.0406 0.056 Uiso calc R 1
C C1 0.9929(2) 0.23451(17) 0.96117(18) 0.0315(4) Uani d . 1
C C6 0.9910(2) 0.12260(17) 1.48043(18) 0.0297(4) Uani d . 1
C C5 0.9782(2) 0.25449(17) 1.45794(19) 0.0327(4) Uani d . 1
C C7 1.0223(3) 0.09013(18) 1.59434(18) 0.0332(4) Uani d . 1
H H7 1.0371 0.1503 1.6576 0.040 Uiso calc R 1
C C11 0.3898(3) 0.5266(3) 1.7217(2) 0.0558(7) Uani d . 1
H H11A 0.2681 0.4705 1.7114 0.067 Uiso calc R 1
H H11B 0.3889 0.6061 1.6883 0.067 Uiso calc R 1
C C16 0.4928(3) -0.1277(3) 1.1329(2) 0.0507(6) Uani d . 1
H H16 0.3884 -0.1895 1.1479 0.061 Uiso calc R 1
C C12 0.6734(3) 0.5318(2) 1.6179(2) 0.0410(5) Uani d . 1
H H12 0.7168 0.6199 1.6218 0.049 Uiso calc R 1
C C10 0.4989(3) 0.3439(3) 1.6375(3) 0.0605(7) Uani d . 1
H H10 0.4029 0.2771 1.6559 0.073 Uiso calc R 1
C C17 0.4214(4) 0.0649(3) 1.2339(3) 0.0689(8) Uani d . 1
H H17A 0.4508 0.1534 1.2159 0.083 Uiso calc R 1
H H17B 0.2946 0.0265 1.2106 0.083 Uiso calc R 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'
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 Cu1 O1 . 2_757 180.0 n
O1 Cu1 N1 . 2_757 90.68(7) n
O1 Cu1 N1 2_757 2_757 89.32(7) n
O1 Cu1 N1 . . 89.32(7) n
O1 Cu1 N1 2_757 . 90.68(7) n
N1 Cu1 N1 2_757 . 180.0 n
O4 Cu2 O4 2_768 . 180.0 n
O4 Cu2 N3 2_768 2_768 89.55(7) n
O4 Cu2 N3 . 2_768 90.45(7) n
O4 Cu2 N3 2_768 . 90.45(7) n
O4 Cu2 N3 . . 89.55(7) n
N3 Cu2 N3 2_768 . 180.0 n
C1 O1 Cu1 . . 106.68(13) ?
C10 C9 N3 . . 109.6(2) ?
C10 C9 H9 . . 125.2 ?
N3 C9 H9 . . 125.2 ?
C5 O4 Cu2 . . 109.27(13) ?
C14 N2 C16 . . 107.6(2) ?
C14 N2 C17 . . 125.8(2) ?
C16 N2 C17 . . 126.6(2) ?
C14 N1 C15 . . 105.37(18) ?
C14 N1 Cu1 . . 126.74(16) ?
C15 N1 Cu1 . . 127.86(15) ?
C10 N4 C12 . . 107.14(19) ?
C10 N4 C11 . . 127.1(2) ?
C12 N4 C11 . . 125.6(2) ?
C12 N3 C9 . . 105.09(18) ?
C12 N3 Cu2 . . 126.86(15) ?
C9 N3 Cu2 . . 128.05(16) ?
C7 C8 C6 . 2_758 120.31(19) ?
C7 C8 H8 . . 119.8 ?
C6 C8 H8 2_758 . 119.8 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C4 C2 C3 2_767 . 119.57(17) ?
C4 C2 C1 2_767 . 119.52(18) ?
C3 C2 C1 . . 120.90(18) ?
N1 C14 N2 . . 111.0(2) ?
N1 C14 H14 . . 124.5 ?
N2 C14 H14 . . 124.5 ?
C3 C4 C2 . 2_767 120.28(19) ?
C3 C4 H4 . . 119.9 ?
C2 C4 H4 2_767 . 119.9 ?
C4 C3 C2 . . 120.14(19) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C16 C15 N1 . . 109.8(2) ?
C16 C15 H15 . . 125.1 ?
N1 C15 H15 . . 125.1 ?
O2 C1 O1 . . 123.63(18) ?
O2 C1 C2 . . 119.96(19) ?
O1 C1 C2 . . 116.40(18) ?
C7 C6 C8 . 2_758 119.66(18) ?
C7 C6 C5 . . 120.69(18) ?
C8 C6 C5 2_758 . 119.64(18) ?
O3 C5 O4 . . 123.98(18) ?
O3 C5 C6 . . 120.52(19) ?
O4 C5 C6 . . 115.50(18) ?
C8 C7 C6 . . 120.03(19) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
N4 C11 C13 . . 111.2(2) ?
N4 C11 H11A . . 109.4 ?
C13 C11 H11A . . 109.4 ?
N4 C11 H11B . . 109.4 ?
C13 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C15 C16 N2 . . 106.2(2) ?
C15 C16 H16 . . 126.9 ?
N2 C16 H16 . . 126.9 ?
N3 C12 N4 . . 111.3(2) ?
N3 C12 H12 . . 124.3 ?
N4 C12 H12 . . 124.3 ?
N4 C10 C9 . . 106.9(2) ?
N4 C10 H10 . . 126.6 ?
C9 C10 H10 . . 126.6 ?
C18 C17 N2 . . 110.6(3) ?
C18 C17 H17A . . 109.5 ?
N2 C17 H17A . . 109.5 ?
C18 C17 H17B . . 109.5 ?
N2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 108.1 ?
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
Cu1 O1 . 1.9725(14) y
Cu1 O1 2_757 1.9725(14) n
Cu1 N1 2_757 1.9797(17) n
Cu1 N1 . 1.9797(18) y
Cu2 O4 2_768 1.9505(13) n
Cu2 O4 . 1.9505(13) y
Cu2 N3 2_768 2.0088(18) n
Cu2 N3 . 2.0088(18) y
C1 O1 . 1.283(3) ?
C1 O2 . 1.232(3) ?
C5 O3 . 1.236(3) ?
C5 O4 . 1.280(3) ?
C9 C10 . 1.353(4) ?
C9 N3 . 1.368(3) ?
C9 H9 . 0.9300 ?
N2 C14 . 1.341(3) ?
N2 C16 . 1.361(3) ?
N2 C17 . 1.487(3) ?
N1 C14 . 1.321(3) ?
N1 C15 . 1.373(3) ?
N4 C10 . 1.342(3) ?
N4 C12 . 1.347(3) ?
N4 C11 . 1.479(3) ?
N3 C12 . 1.318(3) ?
C8 C7 . 1.386(3) ?
C8 C6 2_758 1.392(3) ?
C8 H8 . 0.9300 ?
C13 C11 . 1.509(4) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C18 C17 . 1.461(5) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C2 C4 2_767 1.393(3) ?
C2 C3 . 1.393(3) ?
C2 C1 . 1.507(2) ?
C14 H14 . 0.9300 ?
C4 C3 . 1.388(3) ?
C4 C2 2_767 1.393(3) ?
C4 H4 . 0.9300 ?
C3 H3 . 0.9300 ?
C15 C16 . 1.347(3) ?
C15 H15 . 0.9300 ?
C6 C7 . 1.389(3) ?
C6 C8 2_758 1.392(3) ?
C6 C5 . 1.508(2) ?
C7 H7 . 0.9300 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C16 H16 . 0.9300 ?
C12 H12 . 0.9300 ?
C10 H10 . 0.9300 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
