Aqua[4-(hydroxyiminomethyl)pyridine-κ<i>N</i>^1^](iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
Yang, Yisheng; Chai, Wenxiang; Song, Li; Yang, Yunyun; Chen, Jiongke; Acta Crystallographica Section E 67 (2011) m1291–m1292; doi:10.1107/S1600536811033459

data_2231771
_publ_section_title
;
 Aqua[4-(hydroxyiminomethyl)pyridine-\k<i>N</i>^1^](iminodiacetato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
;
_journal_coeditor_code           ZK2022
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_page_last               m1292
_journal_paper_doi               10.1107/S1600536811033459
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C4 H5 N O4) (C6 H6 N2 O) (H2 O)]'
_chemical_formula_moiety         'C10 H13 Cu N3 O6'
_chemical_formula_sum            'C10 H13 Cu N3 O6'
_chemical_formula_weight         334.78
_chemical_name_systematic
;
Aqua[4-(hydroxyiminomethyl)pyridine-\k<i>N</i>^1^](iminodiacetato-
\k^3^<i>O</i>,<i>N</i>,<i>O</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                93.41(2)
_cell_angle_beta                 93.952(13)
_cell_angle_gamma                106.52(2)
_cell_formula_units_Z            2
_cell_length_a                   5.520(7)
_cell_length_b                   6.715(9)
_cell_length_c                   17.21(2)
_cell_measurement_temperature    293(2)
_cell_volume                     608.0(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_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_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4742
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.8383
_exptl_absorpt_correction_T_min  0.8383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2269
_reflns_number_total             2739
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zk2022.cif
_cod_data_source_block           I
_cod_original_cell_volume        608.1(13)
_cod_database_code               2231771
_cod_database_fobs_code          2231771