Bis[triaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)] di-μ-aqua-bis[diaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-κ^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
Xie, Li-Xia; Li, Xin; Xie, Pu-Hui; Jin, Qiu; Acta Crystallographica Section E 65 (2009) m928–m929; doi:10.1107/S1600536809026993

data_2222883
_publ_section_title
;Bis[triaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-\k^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
 di-\m-aqua-bis[diaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-\k^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
;
_journal_coeditor_code           SU2127
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m928
_journal_page_last               m929
_journal_paper_doi               10.1107/S1600536809026993
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'Cu (C4 H N3 O4) (H2 O)3'
_chemical_formula_moiety         'C4 H7 Cu N3 O7'
_chemical_formula_sum            'C4 H7 Cu N3 O7'
_chemical_formula_weight         272.67
_chemical_name_systematic
;
Bis[triaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-
\k^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
di-\m-aqua-bis[diaqua(1<i>H</i>-1,2,4-triazole-3,5-dicarboxylato-
\k^2^<i>O</i>^3^,<i>N</i>^4^)copper(II)]
;
_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                 123.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.056(2)
_cell_length_b                   11.432(2)
_cell_length_c                   14.958(3)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9975
_cell_measurement_theta_min      2.0283
_cell_volume                     1716.1(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0397P)^2^+6.4925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2866
_reflns_number_total             3020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2127.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H28 Cu4 N12 O28'
_cod_original_formula_weight         1090.70
_cod_original_formula_moiety         '2(C4 H7 Cu N3 O7), C8 H14 Cu2 N6 O14'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1716.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222883
_cod_database_fobs_code          2222883