Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(4-hydroxypyridine-2,6-carboxylato)cuprate(II) hexahydrate
Ramos Silva, Manuela; Motyeian, Elham; Aghabozorg, Hossein; Ghadermazi, Mohammad; Acta Crystallographica Section E 64 (2008) m1173–m1174; doi:10.1107/S160053680802566X

data_2219262
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis(4-hydroxypyridine-2,6-carboxylato)cuprate(II) hexahydrate
;
_journal_coeditor_code           BT2763
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1173
_journal_page_last               m1174
_journal_paper_doi               10.1107/S160053680802566X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C3 H7 N6)2 [Cu (C7 H3 N1 O5)2], 6H2 O'
_chemical_formula_moiety         '2(C3 H7 N6 +), C14 H6 Cu N2 O10 2-, 6(H2 O)'
_chemical_formula_sum            'C20 H32 Cu N14 O16'
_chemical_formula_weight         788.14
_chemical_name_common
;
Dimelaminium bis(4-hydroxypyridine-2,6-carboxylato)cuprate(II) hexahydrated
;
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
bis(4-hydroxypyridine-2,6-carboxylato)cuprate(II) hexahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2894(3)
_cell_length_b                   37.7699(12)
_cell_length_c                   7.3414(2)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.43
_cell_volume                     3122.68(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.014
_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^+0.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5112
_reflns_number_total             7390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2763.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219262
_cod_database_fobs_code          2219262