Poly[{μ~3~-3-[4-(1<i>H</i>-imidazol-1-ylmethyl)phenyl]prop-2-enoato-κ<i>N</i>:η^2^:κ<i>O</i>}copper(I)]
Lou, Benyong; Acta Crystallographica Section E 67 (2011) m640–; doi:10.1107/S1600536811015005

data_2230096
_publ_section_title
;
 Poly[{\m~3~-3-[4-(1<i>H</i>-imidazol-1-ylmethyl)phenyl]prop-2-enoato-\k<i>N</i>:\h^2^:\k<i>O</i>}copper(I)]
;
_journal_coeditor_code           NG5155
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m640
_journal_paper_doi               10.1107/S1600536811015005
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C13 H11 N2 O2)]'
_chemical_formula_moiety         'C13 H11 Cu N2 O2'
_chemical_formula_sum            'C13 H11 Cu N2 O2'
_chemical_formula_weight         290.78
_chemical_name_systematic
;
Poly[{\m~3~-3-[4-(1<i>H</i>-imidazol-1-ylmethyl)phenyl]prop-2-enoato-
\k<i>N</i>:\h^2^:\k<i>O</i>}copper(I)]
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.7894(19)
_cell_length_b                   9.7894(19)
_cell_length_c                   10.483(2)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3948
_cell_measurement_theta_min      2.4021
_cell_volume                     870.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.316
_refine_ls_abs_structure_details 'Flack (1983), 773 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0420
_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/[\s^2^(Fo^2^)+(0.0520P)^2^+0.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                1904
_reflns_number_total             2105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5155.cif
_cod_data_source_block           I
_cod_database_code               2230096
_cod_database_fobs_code          2230096