Complexes of nickel(II) and copper(II) with 1,2,4-triazole-3-carboxylic acid and of cobalt(III) with 3-amino-1,2,4-triazole-5-carboxylic acid
Liu, Feng-Yi; Zhou, Dong-Mei; Zhao, Xiao-Lan; Kou, Jun-Feng; Acta Crystallographica Section C 73 (2017) 1010–1016; doi:10.1107/S2053229617012943

data_2020906
_publ_section_title
;
 Complexes of nickel(II) and copper(II) with 1,2,4-triazole-3-carboxylic
 acid and of cobalt(III) with 3-amino-1,2,4-triazole-5-carboxylic acid
;
_journal_coeditor_code           FP3038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1010
_journal_page_last               1016
_journal_paper_doi               10.1107/S2053229617012943
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C3 H N3 O2) (N H3)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C3 H9 Cu N5 O3, H2 O'
_chemical_formula_sum            'C3 H11 Cu N5 O4'
_chemical_formula_weight         244.72
_chemical_name_systematic
;<i>catena</i>-Poly[[[diamminediaquacopper(II)]-\m-1,2,4-triazol-4-ide-3-carboxylato-\k^3^<i>N</i>^1^:<i>N</i>^4^,<i>O</i>-[diamminecopper(II)]-\m-1,2,4-triazol-4-ide-3-carboxylato-\k^3^<i>N</i>^4^,<i>O</i>:<i>N</i>^1^]
dihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.45(3)
_cell_angle_beta                 68.82(3)
_cell_angle_gamma                62.74(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2183(14)
_cell_length_b                   7.4079(15)
_cell_length_c                   9.887(2)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      3.136
_cell_volume                     432.3(2)
_computing_cell_refinement       CrystalStructure
_computing_data_collection
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)'
;
_computing_structure_solution
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MM007-HF CCD (Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3353
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                1248
_reflns_number_total             1500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3038sup1.cif
_cod_data_source_block           II
_cod_database_code               2020906
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.560
_shelx_hkl_checksum              65341
_shelx_res_checksum              49107
_cod_database_fobs_code 2020906