Crystal structure of aqua-(1<i>H</i>-pyrazole-κ<i>N</i><sup>2</sup>)(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)copper(II) dihydrate.
Kim, Daeyoung; Kang, Sung Kwon; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1875–1877; doi:10.1107/S2056989017016231

data_2311528
_publ_section_title
;
 Crystal structure of
 aqua-(1<i>H</i>-pyrazole-\k<i>N</i><sup>2</sup>)(pyridine-2,6-di-carboxyl-ato-\k<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)copper(II)
 dihydrate.
;
_journal_coeditor_code           IS5480
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1875
_journal_page_last               1877
_journal_paper_doi               10.1107/S2056989017016231
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C7 H3 N O4) (C3 H4 N2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C10 H9 Cu N3 O5, 2(H2 O)'
_chemical_formula_sum            'C10 H13 Cu N3 O7'
_chemical_formula_weight         350.77
_chemical_name_systematic
'Aqua(1<i>H</i>-pyrazole-\k<i>N</i>^2^)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) 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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.289(8)
_cell_angle_beta                 94.523(8)
_cell_angle_gamma                93.295(9)
_cell_formula_units_Z            2
_cell_length_a                   5.2171(9)
_cell_length_b                   8.9249(16)
_cell_length_c                   15.309(3)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.37
_cell_volume                     683.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15587
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0181P)^2^+1.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3110
_reflns_number_total             3312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5480sup1.cif
_cod_data_source_block           I
_cod_database_code               2311528
_shelx_hkl_checksum              19163
_shelx_res_checksum              44293