{4-[(Carbamimidoylhydrazono)methyl-κ^2^<i>N</i>^1^,<i>N</i>^4^]-5-hydroxymethyl-2-methylpyridinium-3-olate-κ<i>O</i>}(methanol-κ<i>O</i>)copper(II) dinitrate
Leovac, Vukadin M.; Vojinović-Ješić, Ljiljana S.; Češljević, Valerija I.; Novaković, Sladjana B.; Bogdanović, Goran A.; Acta Crystallographica Section C 65 (2009) m337–m339; doi:10.1107/S0108270109029023

data_2017310
_publ_section_title
;{4-[(Carbamimidoylhydrazono)methyl-\k^2^<i>N</i>^1^,<i>N</i>^4^]-5-hydroxymethyl-2-methylpyridinium-3-olate-\k<i>O</i>}(methanol-\k<i>O</i>)copper(II)
 dinitrate
;
_journal_coeditor_code           SF3109
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m337
_journal_page_last               m339
_journal_paper_doi               10.1107/S0108270109029023
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C9 H13 N5 O2) (C H4 O)] (N O3)2'
_chemical_formula_moiety         'C10 H17 Cu N5 O3 2+, 2(N O3 -)'
_chemical_formula_sum            'C10 H17 Cu N7 O9'
_chemical_formula_weight         442.85
_chemical_name_systematic
;
{4-[(Carbamimidoylhydrazono)methyl-\k^2^<i>N</i>^1^,<i>N</i>^4^]-5-
hydroxymethyl-2-methylpyridinium-3-olate-\k<i>O</i>}(methanol-
\k<i>O</i>)copper(II) dinitrate
;
_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
_cell_angle_beta                 103.013(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.113(2)
_cell_length_b                   13.852(2)
_cell_length_c                   14.9846(3)
_cell_measurement_reflns_used    11576
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1633
_cell_measurement_theta_min      3.0125
_cell_volume                     1640.7(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Xcalibur S CCD
;
_diffrn_measurement_method       omega-scan
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20236
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[(CrysAlis RED; Oxford Diffraction, 2008);
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                2632
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sf3109.cif
_cod_data_source_block           I
_cod_original_cell_volume        1640.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017310
_cod_database_fobs_code          2017310