<i>catena</i>-Poly[[bis(1<i>H</i>-imidazole-κ<i>N^3^</i>)copper(II)]-μ-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
Xu, Qian; Acta Crystallographica Section E 67 (2011) m1014–; doi:10.1107/S1600536811024822

data_2231175
_publ_section_title
;
 <i>catena</i>-Poly[[bis(1<i>H</i>-imidazole-\k<i>N^3^</i>)copper(II)]-\m-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_journal_coeditor_code           JH2303
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1014
_journal_paper_doi               10.1107/S1600536811024822
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C3 H4 N2)2]'
_chemical_formula_moiety         'C14 H12 Cu N4 O4'
_chemical_formula_sum            'C14 H12 Cu N4 O4'
_chemical_formula_weight         363.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(1<i>H</i>-imidazole-\k<i>N^3^</i>)copper(II)]-\m-
benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 116.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.435(4)
_cell_length_b                   5.2740(11)
_cell_length_c                   14.164(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.7941
_cell_volume                     1431.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6976
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0400P)^2^+0.9748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1440
_reflns_number_total             1641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2303.cif
_cod_data_source_block           I
_cod_original_cell_volume        1431.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231175
_cod_database_fobs_code          2231175