Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate
Eshtiagh-Hosseini, Hossein; Hassanpoor, Azam; Mirzaei, Masoud; Szymańska-Buzar, Teresa; Kochel, Andrzej; Acta Crystallographica Section E 67 (2011) m455–m456; doi:10.1107/S1600536811008981

data_2229872
_publ_section_title
;
 Bis(2-amino-6-methylpyridinium)
 <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II)
 hexahydrate
;
_journal_coeditor_code           WM2462
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m456
_journal_paper_doi               10.1107/S1600536811008981
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C6 H9 N2)2 [Cu (C6 H2 N2 O4)2 (H2 O)2], 6H2 O'
_chemical_formula_moiety         '2(C6 H9 N2 +), C12 H8 Cu N4 O10 2-, 6(H2 O)'
_chemical_formula_sum            'C24 H38 Cu N8 O16'
_chemical_formula_weight         758.16
_chemical_name_systematic
;
Bis(2-amino-6-methylpyridinium)
<i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate
;
_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                79.450(4)
_cell_angle_beta                 86.320(4)
_cell_angle_gamma                89.828(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7353(3)
_cell_length_b                   8.0757(4)
_cell_length_c                   15.0170(6)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      3.03
_cell_volume                     801.31(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0454P)^2^+0.2055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                3230
_reflns_number_total             3758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2462.cif
_cod_data_source_block           I
_cod_database_code               2229872
_cod_database_fobs_code          2229872