Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium) bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate
Caballero, Ana B.; Castillo, Óscar; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Acta Crystallographica Section E 67 (2011) m1531–m1532; doi:10.1107/S1600536811040724

data_2232462
_publ_section_title
;
 Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium)
 bis(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate
;
_journal_coeditor_code           SU2318
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1531
_journal_page_last               m1532
_journal_paper_doi               10.1107/S1600536811040724
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H6 N5)2 [Cu (C2 O4)2], 2H2 O'
_chemical_formula_moiety         '2(C5 H6 N5 +), C4 Cu O8 2-, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Cu N10 O10'
_chemical_formula_weight         547.91
_chemical_name_systematic
;
Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium)
bis(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate
;
_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                 92.344(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6599(2)
_cell_length_b                   24.1977(10)
_cell_length_c                   11.1963(5)
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      3.11
_cell_volume                     990.73(8)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8945
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.5896
_exptl_crystal_size_mid          0.0724
_exptl_crystal_size_min          0.0515
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                1476
_reflns_number_total             2170
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232462
_cod_database_fobs_code          2232462