Bis(2-amino-4-methylpyridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
Aghabozorg, Hossein; Mofidi Rouchi, Azadeh; Notash, Behrouz; Mirzaei, Masoud; Acta Crystallographica Section E 67 (2011) m189–; doi:10.1107/S1600536811001139

data_2228971
_publ_section_title
;
 Bis(2-amino-4-methylpyridinium)
 bis(pyridine-2,6-dicarboxylato)cuprate(II)
;
_journal_coeditor_code           BT5449
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_paper_doi               10.1107/S1600536811001139
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H9 N2)2 [Cu (C7 H3 N1 O4)2]'
_chemical_formula_moiety         '2(C6 H9 N2 +), C14 H6 Cu N2 O8 2-'
_chemical_formula_sum            'C26 H24 Cu N6 O8'
_chemical_formula_weight         612.06
_chemical_name_systematic
;
Bis(2-amino-4-methylpyridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II)
;
_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                 107.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.034(5)
_cell_length_b                   14.231(3)
_cell_length_c                   7.9780(16)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.86
_cell_volume                     2609.3(10)
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8829
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.9
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[shape of crystal determined optically (X-RED32, Stoe & Cie, 2005)]'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0336P)^2^+5.0605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2785
_reflns_number_total             3509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5449.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228971
_cod_database_fobs_code          2228971