3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Offiong, O. E.; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m509–m510; doi:10.1107/S1600536811011147

data_2229722
_publ_section_title
;
 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium
 (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II)
 trihydrate
;
_journal_coeditor_code           IS2693
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m509
_journal_page_last               m510
_journal_paper_doi               10.1107/S1600536811011147
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C2 H6 N5) [Cu (C7 H4 N O4) (C7 H3 N O4)], 3H2 O'
_chemical_formula_moiety         'C2 H6 N5 +, C14 H7 Cu N2 O8 -, 3(H2 O)'
_chemical_formula_sum            'C16 H19 Cu N7 O11'
_chemical_formula_weight         548.92
_chemical_name_common
;
3,5-Diamino-1,2--4
triazolium-bis(pyridine-2,6-dicarboxylato)cuprate(II)
trihydrate
;
_chemical_name_systematic
;
3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium
(6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cuprate(II)
trihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3091(2)
_cell_length_b                   14.9442(3)
_cell_length_c                   24.6045(5)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.30
_cell_measurement_theta_min      2.41
_cell_volume                     4158.29(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55434
_diffrn_reflns_theta_full        35.19
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.6423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                6619
_reflns_number_total             9184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2693.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2229722
_cod_database_fobs_code          2229722