<i>catena</i>-Poly[[bis(1-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato]
Guang-Bo Che; Yang Liu; Lu Lu; Jun Sun; Jian Wang; Acta Crystallographica Section E 63 (2007) m2612–m2612; doi:10.1107/S1600536807046879

data_2215523
_publ_section_title
<i>catena</i>-Poly[[bis(1-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]-\m-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-\kN^3^)copper(II)]-\m-
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       \w
_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/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0254P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            hb2556.cif
_cod_data_source_block           I
_cod_database_code               2215523
_cod_database_fobs_code          2215523