Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium) bis[bis(pyridine-2,6-dicarboxylato)cuprate(II)] pyridine-2,6-dicarboxylic acid hexahydrate
Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Olmstead, Marilyn M.; Derikvand, Zohreh; Hooshmand, Shabnam; Acta Crystallographica Section E 65 (2009) m186–m187; doi:10.1107/S1600536809000828

data_2220783
_publ_section_title
;
 Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis[bis(pyridine-2,6-dicarboxylato)cuprate(II)]
 pyridine-2,6-dicarboxylic acid hexahydrate
;
_journal_coeditor_code           GW2056
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S1600536809000828
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(H5 O2) (C3 H7 N6)3 [Cu (C7 H3 N O4)2]2, C7 H5 N O4, 6H2 O'
_chemical_formula_moiety
'H5 O2 +, 3(C3 H7 N6 +), 2(C14 H6 Cu N2 O8 2-), C7 H5 N O4, 6(H2 O)'
_chemical_formula_sum            'C44 H55 Cu2 N23 O28'
_chemical_formula_weight         1481.19
_chemical_name_common            3[melamineH][H5O2][Cu(pydc)2].(pydcH2).6H2O
_chemical_name_systematic
;
Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
bis[bis(pyridine-2,6-dicarboxylato)cuprate(II)] pyridine-2,6-dicarboxylic
acid hexahydrate
;
_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                 108.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.575(3)
_cell_length_b                   22.814(3)
_cell_length_c                   9.8068(12)
_cell_measurement_reflns_used    6004
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.8
_cell_volume                     5856.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26801
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0411P)^2^+8.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3805
_reflns_number_total             5309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2056.cif
_cod_data_source_block           I
_cod_original_cell_volume        5856.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220783
_cod_database_fobs_code          2220783