(3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido-κ^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine-κ^2^<i>N</i>,<i>N</i>']copper(II)
Malinkin, Sergey; Pavlenko, Vadim A.; Gumienna-Kontecka, Elzbieta; Prisyazhnaya, Elena V.; Iskenderov, Turganbay S.; Acta Crystallographica Section E 68 (2012) m1455–m1456; doi:10.1107/S1600536812044959

data_2237068
_publ_section_title
;
 (3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido-\k^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine-\k^2^<i>N</i>,<i>N</i>']copper(II)
;
_journal_coeditor_code           XU5636
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_page_last               m1456
_journal_paper_doi               10.1107/S1600536812044959
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C7 H6 N2 O3) (C6 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C13 H16 Cu N4 O4'
_chemical_formula_sum            'C13 H16 Cu N4 O4'
_chemical_formula_weight         355.84
_chemical_name_systematic
;
(3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido-
\k^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine-
\k^2^<i>N</i>,<i>N</i>']copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                90.695(6)
_cell_angle_beta                 105.935(4)
_cell_angle_gamma                110.232(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3063(2)
_cell_length_b                   8.3258(5)
_cell_length_c                   13.1260(7)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.95
_cell_volume                     715.32(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.13
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4833
_reflns_number_total             5715
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5636.cif
_cod_data_source_block           I
_cod_original_cell_volume        715.32(6)
_cod_database_code               2237068
_cod_database_fobs_code          2237068