Bis(2-amino-4-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate
Eshtiagh-Hosseini, Hossein; Gschwind, Fabienne; Alfi, Nafiseh; Mirzaei, Masoud; Acta Crystallographica Section E 66 (2010) m826–m827; doi:10.1107/S1600536810023081

data_2226436
_publ_section_title
;
 Bis(2-amino-4-methylpyridinium)
 <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II)
 hexahydrate
;
_journal_coeditor_code           FJ2310
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m826
_journal_page_last               m827
_journal_paper_doi               10.1107/S1600536810023081
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C6 H9 N2)2 [Cu (C6 H2 N2 O4)2 (H2 O1)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         758.17
_chemical_name_systematic
;
Bis(2-amino-4-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                78.28(3)
_cell_angle_beta                 83.62(3)
_cell_angle_gamma                85.81(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9075(14)
_cell_length_b                   8.4710(17)
_cell_length_c                   14.505(3)
_cell_measurement_reflns_used    34097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.7
_cell_measurement_theta_min      3.8
_cell_volume                     824.8(3)
_computing_cell_refinement       'XRED (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'XRED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17015
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
modified Dwiggins (1975) interpolation procedure
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             395.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0453P)^2^+0.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4282
_reflns_number_total             4684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2310.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H38 Cu N8 O16 '
_cod_database_code               2226436
_cod_database_fobs_code          2226436