Poly[[μ~3~-2-(carboxylatomethyl)benzoato-κ^3^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^2^]bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]
Atria, Ana María; Corsini, Gino; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m342–m345; doi:10.1107/S0108270111041187

data_2018291
_publ_section_title
;
 Poly[[\m~3~-2-(carboxylatomethyl)benzoato-\k^3^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^2^]bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]
;
_journal_coeditor_code           KU3055
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m342
_journal_page_last               m345
_journal_paper_doi               10.1107/S0108270111041187
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C9 H6 O4) (C3 H4 N2)2]'
_chemical_formula_moiety         'C15 H14 Cu N4 O4'
_chemical_formula_sum            'C15 H14 Cu N4 O4'
_chemical_formula_weight         377.84
_chemical_name_systematic
;
Poly[[\m~3~-2-(carboxylatomethyl)benzoato-
\k^3^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^2^]-bis(1<i>H</i>-imidazole-
\k<i>N</i>^3^)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.305(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.817(3)
_cell_length_b                   9.871(2)
_cell_length_c                   14.106(3)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.98
_cell_volume                     1638.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13360
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2886
_reflns_number_total             3654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3055.cif
_cod_data_source_block           I
_cod_original_cell_volume        1638.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018291
_cod_database_fobs_code          2018291