Bis(4-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)copper(II) dimethyl sulfoxide disolvate
Aghabozorg, Hossein; Goodarzi, Saba; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m290–; doi:10.1107/S1600536811003424

data_2228982
_publ_section_title
;
 Bis(4-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)copper(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           BT5466
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m290
_journal_paper_doi               10.1107/S1600536811003424
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H4 N O4)2], 2C2 H6 O S'
_chemical_formula_moiety         'C14 H8 Cu N2 O8, 2(C2 H6 O S)'
_chemical_formula_sum            'C18 H20 Cu N2 O10 S2'
_chemical_formula_weight         552.05
_chemical_name_systematic
;
Bis(4-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)copper(II)
dimethyl sulfoxide disolvate
;
_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           SHELXL-97
_cell_angle_alpha                102.95(3)
_cell_angle_beta                 91.86(3)
_cell_angle_gamma                111.12(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8831(14)
_cell_length_b                   7.5218(15)
_cell_length_c                   11.719(2)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      3.00
_cell_volume                     547.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6125
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2428
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5466.cif
_cod_data_source_block           I
_cod_database_code               2228982
_cod_database_fobs_code          2228982