##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[{μ₃-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoato-
κN:η²:κO}copper(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C13 H11 Cu N2 O2'
_chemical_formula_sum     'C13 H11 Cu N2 O2'
_chemical_formula_iupac     '[Cu (C13 H11 N2 O2)]'
_chemical_formula_weight     290.78
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P 31'
_symmetry_space_group_name_Hall     'P 31'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z+1/3'
    '-x+y, -x, z+2/3'
_cell_length_a     9.7894(19)
_cell_length_b     9.7894(19)
_cell_length_c     10.483(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     870.0(3)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     987
_cell_measurement_theta_min     2.4021
_cell_measurement_theta_max     27.3948
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.2000
_exptl_crystal_size_mid     0.2000
_exptl_crystal_size_min     0.2000
_exptl_crystal_density_diffrn     1.665
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     444
_exptl_absorpt_coefficient_mu     1.876
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2000)'
_exptl_absorpt_correction_T_min     0.7651
_exptl_absorpt_correction_T_max     1.0000
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     6852
_diffrn_reflns_av_R_equivalents     0.0526
_diffrn_reflns_av_sigmaI/netI     0.0511
_diffrn_reflns_theta_min     2.40
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2105
_reflns_number_gt     1904
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0478
_refine_ls_R_factor_gt     0.0420
_refine_ls_wR_factor_gt     0.1005
_refine_ls_wR_factor_ref     0.1046
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     2105
_refine_ls_number_parameters     163
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0520P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.359
_refine_diff_density_min     -0.316
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 773 Friedel pairs'
_refine_ls_abs_structure_Flack     0.05(3)
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'
_computing_data_collection     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2000)'
_computing_data_reduction     'CrystalClear (Rigaku, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.44797(7) 0.33783(7) 0.62232(6) 0.03118(17) Uani d . 1 1 . .
    O O1 0.6474(5) 0.5593(5) 0.3892(5) 0.0532(12) Uani d . 1 1 . .
    N N1 -0.3953(6) -0.0278(5) 0.1055(5) 0.0353(11) Uani d . 1 1 . .
    C C1 0.6055(6) 0.4173(6) 0.3901(5) 0.0335(11) Uani d . 1 1 . .
    O O2 0.6941(4) 0.3626(5) 0.3546(4) 0.0413(9) Uani d . 1 1 . .
    N N2 -0.3899(5) -0.0886(6) 0.3067(5) 0.0375(10) Uani d . 1 1 . .
    C C2 0.4448(6) 0.2963(6) 0.4352(5) 0.0312(11) Uani d . 1 1 . .
    H H2 0.4069 0.1847 0.4093 0.037 Uiso calc R 1 1 . .
    C C3 0.3305(6) 0.3354(6) 0.4620(5) 0.0330(12) Uani d . 1 1 . .
    H H3 0.3597 0.4436 0.4320 0.040 Uiso calc R 1 1 . .
    C C4 0.1578(6) 0.2269(6) 0.4662(5) 0.0311(11) Uani d . 1 1 . .
    C C5 0.0875(7) 0.0622(7) 0.4627(6) 0.0403(13) Uani d . 1 1 . .
    H H5 0.1519 0.0150 0.4631 0.048 Uiso calc R 1 1 . .
    C C6 -0.0749(7) -0.0321(7) 0.4588(6) 0.0406(13) Uani d . 1 1 . .
    H H6 -0.1213 -0.1436 0.4558 0.049 Uiso calc R 1 1 . .
    C C7 0.0604(6) 0.2919(7) 0.4678(6) 0.0387(13) Uani d . 1 1 . .
    H H7 0.1061 0.4034 0.4692 0.046 Uiso calc R 1 1 . .
    C C8 -0.1017(7) 0.1980(7) 0.4675(6) 0.0417(14) Uani d . 1 1 . .
    H H8 -0.1662 0.2449 0.4731 0.050 Uiso calc R 1 1 . .
    C C9 -0.1707(6) 0.0355(7) 0.4591(6) 0.0357(12) Uani d . 1 1 . .
    C C10 -0.3482(7) -0.0695(9) 0.4438(6) 0.0441(15) Uani d . 1 1 . .
    H H10A -0.3824 -0.1740 0.4824 0.053 Uiso calc R 1 1 . .
    H H10B -0.4031 -0.0216 0.4884 0.053 Uiso calc R 1 1 . .
    C C11 -0.3627(7) 0.0271(7) 0.2233(6) 0.0403(13) Uani d . 1 1 . .
    H H11 -0.3250 0.1340 0.2462 0.048 Uiso calc R 1 1 . .
    C C12 -0.4460(7) -0.2242(7) 0.2378(6) 0.0449(14) Uani d . 1 1 . .
    H H12 -0.4761 -0.3261 0.2701 0.054 Uiso calc R 1 1 . .
    C C13 -0.4504(7) -0.1860(7) 0.1143(6) 0.0392(13) Uani d . 1 1 . .
    H H13 -0.4863 -0.2579 0.0448 0.047 Uiso calc R 1 1 . .
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
    Cu1 0.0309(3) 0.0364(4) 0.0284(3) 0.0185(3) 0.0010(3) 0.0030(3)
    O1 0.038(2) 0.035(2) 0.082(4) 0.0155(18) 0.004(2) 0.012(2)
    N1 0.041(3) 0.030(2) 0.036(3) 0.019(2) -0.003(2) 0.002(2)
    C1 0.029(2) 0.043(3) 0.029(3) 0.018(2) 0.002(2) 0.005(2)
    O2 0.037(2) 0.044(2) 0.043(2) 0.0197(17) 0.0039(17) 0.0035(18)
    N2 0.030(2) 0.044(3) 0.035(3) 0.016(2) -0.0026(19) 0.006(2)
    C2 0.030(3) 0.029(2) 0.030(3) 0.011(2) 0.002(2) 0.003(2)
    C3 0.031(3) 0.041(3) 0.030(3) 0.021(2) -0.005(2) 0.005(2)
    C4 0.032(3) 0.033(3) 0.028(3) 0.016(2) -0.002(2) 0.005(2)
    C5 0.041(3) 0.047(3) 0.043(3) 0.030(3) -0.002(3) 0.005(3)
    C6 0.036(3) 0.036(3) 0.042(3) 0.012(2) -0.001(2) 0.002(2)
    C7 0.029(3) 0.031(3) 0.052(4) 0.011(2) -0.006(2) -0.003(3)
    C8 0.036(3) 0.051(3) 0.048(4) 0.029(3) -0.007(3) 0.001(3)
    C9 0.031(3) 0.041(3) 0.027(3) 0.013(2) 0.000(2) 0.005(2)
    C10 0.030(3) 0.054(4) 0.036(3) 0.012(3) 0.001(2) 0.008(3)
    C11 0.041(3) 0.037(3) 0.037(3) 0.015(2) -0.002(2) 0.004(2)
    C12 0.050(3) 0.038(3) 0.048(4) 0.023(3) -0.002(3) 0.000(3)
    C13 0.047(3) 0.031(3) 0.041(3) 0.021(3) -0.003(3) -0.003(2)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 N1 3 1.962(5) yes
    Cu1 C2 . 2.000(6) yes
    Cu1 O2 2_655 2.007(4) yes
    Cu1 C3 . 2.030(5) yes
    O1 C1 . 1.237(7) ?
    N1 C11 . 1.320(8) ?
    N1 C13 . 1.364(7) ?
    N1 Cu1 2_554 1.962(5) ?
    C1 O2 . 1.281(6) ?
    C1 C2 . 1.496(7) ?
    O2 Cu1 3_664 2.007(4) ?
    N2 C11 . 1.347(7) ?
    N2 C12 . 1.363(8) ?
    N2 C10 . 1.480(8) ?
    C2 C3 . 1.381(7) yes
    C2 H2 . 1.0000 ?
    C3 C4 . 1.481(7) ?
    C3 H3 . 1.0000 ?
    C4 C7 . 1.386(8) ?
    C4 C5 . 1.402(8) ?
    C5 C6 . 1.383(8) ?
    C5 H5 . 0.9500 ?
    C6 C9 . 1.392(8) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.380(7) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.386(8) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.521(8) ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.354(9) ?
    C12 H12 . 0.9500 ?
    C13 H13 . 0.9500 ?
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 Cu1 C2 3 . 151.2(2) yes
    N1 Cu1 O2 3 2_655 104.12(19) yes
    C2 Cu1 O2 . 2_655 104.49(19) yes
    N1 Cu1 C3 3 . 111.1(2) yes
    C2 Cu1 C3 . . 40.1(2) yes
    O2 Cu1 C3 2_655 . 144.1(2) ?
    C11 N1 C13 . . 106.1(5) ?
    C11 N1 Cu1 . 2_554 122.7(4) ?
    C13 N1 Cu1 . 2_554 130.5(4) ?
    O1 C1 O2 . . 123.6(5) ?
    O1 C1 C2 . . 121.2(5) ?
    O2 C1 C2 . . 115.2(5) ?
    C1 O2 Cu1 . 3_664 104.3(3) ?
    C11 N2 C12 . . 106.8(5) ?
    C11 N2 C10 . . 126.7(5) ?
    C12 N2 C10 . . 126.1(5) ?
    C3 C2 C1 . . 121.5(5) ?
    C3 C2 Cu1 . . 71.1(3) ?
    C1 C2 Cu1 . . 104.2(3) ?
    C3 C2 H2 . . 116.6 ?
    C1 C2 H2 . . 116.6 ?
    Cu1 C2 H2 . . 116.6 ?
    C2 C3 C4 . . 126.9(5) ?
    C2 C3 Cu1 . . 68.8(3) ?
    C4 C3 Cu1 . . 114.9(4) ?
    C2 C3 H3 . . 112.8 ?
    C4 C3 H3 . . 112.8 ?
    Cu1 C3 H3 . . 112.8 ?
    C7 C4 C5 . . 118.2(5) ?
    C7 C4 C3 . . 118.2(5) ?
    C5 C4 C3 . . 123.5(5) ?
    C6 C5 C4 . . 120.5(5) ?
    C6 C5 H5 . . 119.7 ?
    C4 C5 H5 . . 119.7 ?
    C5 C6 C9 . . 120.3(5) ?
    C5 C6 H6 . . 119.8 ?
    C9 C6 H6 . . 119.8 ?
    C8 C7 C4 . . 121.3(5) ?
    C8 C7 H7 . . 119.3 ?
    C4 C7 H7 . . 119.3 ?
    C7 C8 C9 . . 120.2(5) ?
    C7 C8 H8 . . 119.9 ?
    C9 C8 H8 . . 119.9 ?
    C8 C9 C6 . . 119.2(5) ?
    C8 C9 C10 . . 121.3(5) ?
    C6 C9 C10 . . 119.5(5) ?
    N2 C10 C9 . . 109.7(5) ?
    N2 C10 H10A . . 109.7 ?
    C9 C10 H10A . . 109.7 ?
    N2 C10 H10B . . 109.7 ?
    C9 C10 H10B . . 109.7 ?
    H10A C10 H10B . . 108.2 ?
    N1 C11 N2 . . 111.0(5) ?
    N1 C11 H11 . . 124.5 ?
    N2 C11 H11 . . 124.5 ?
    C13 C12 N2 . . 106.9(5) ?
    C13 C12 H12 . . 126.6 ?
    N2 C12 H12 . . 126.6 ?
    C12 C13 N1 . . 109.2(5) ?
    C12 C13 H13 . . 125.4 ?
    N1 C13 H13 . . 125.4 ?
data_global
_journal_date_recd_electronic     2011-04-19
_journal_date_accepted     2011-04-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      5
_journal_page_first     m640
_journal_page_last     m640
_journal_paper_category     QM
_journal_coeditor_code     NG5155
_publ_contact_author     'Lou, Benyong'
_publ_contact_author_email     'lby@mju.edu.cn'
_publ_contact_author_phone     ?
_publ_section_title
;\
Poly[{μ₃-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoato-\
κN:η²:κO}copper(I)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Lou, Benyong'
;
Department of Chemistry and Chemical Engineering
Minjiang University
Fuzhou 350108
People's Republic of China
;
