A one-dimensional coordination polymer of 5-[(imidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid with Cu^II^ cations
Patra, Ranjan; Goldberg, Israel; Acta Crystallographica Section C 69 (2013) 344–347; doi:10.1107/S0108270113005313

data_2018914
_publ_section_title
;
 A one-dimensional coordination polymer of
 5-[(imidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid with Cu^II^
 cations
;
_journal_coeditor_code           KU3092
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              344
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270113005313
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C12 H9 N2 O4)2] , 2C4 H9 N O'
_chemical_formula_moiety         'C24 H18 Cu N4 O8, 2(C4 H9 N O)'
_chemical_formula_sum            'C32 H36 Cu N6 O10'
_chemical_formula_weight         728.22
_chemical_name_systematic
'<i>catena</i>-poly[[copper(II)-bis[\m-3-carboxy-5-[(imidazol-1-yl)methyl]benzoato]] dimethylacetamide disolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2012
_cell_angle_alpha                90
_cell_angle_beta                 102.9198(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7557(2)
_cell_length_b                   21.9826(4)
_cell_length_c                   9.8160(3)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.82
_cell_volume                     1631.17(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1\% \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13044
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.844
_diffrn_reflns_theta_min         2.823
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.7243P], where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2759
_reflns_number_total             3856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3092.cif
_cod_data_source_block           II
_cod_database_code               2018914
_cod_database_fobs_code          2018914
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              84721
_shelxl_version_number           .002012