Transition metal complexes with thiosemicarbazide-based ligands. XLIV. Aqua(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde 3-methylisothiosemicarbazone-κ^3^<i>O</i>,<i>N</i>^1^,<i>N</i>^4^)nitratocopper(II) nitrate
Leovac, Vukadin M.; Jevtović, Violeta S.; Bogdanović, Goran A.; Acta Crystallographica Section C 58 (2002) m514–m516; doi:10.1107/S010827010201586X

data_2012989
_publ_section_title
;Transition metal complexes with thiosemicarbazide-based ligands. XLIV.
 Aqua(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde
 3-methylisothiosemicarbazone-\k^3^<i>O</i>,<i>N</i>^1^,<i>N</i>^4^)nitratocopper(II)
 nitrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m514
_journal_page_last               m516
_journal_paper_doi               10.1107/S010827010201586X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C10 H14 N4 O2 S) (H2 O) (N O3)] (N O3)'
_chemical_formula_moiety         'C10 H16 Cu N5 O6 S + , N O3 -'
_chemical_formula_sum            'C10 H16 Cu N6 O9 S'
_chemical_formula_weight         459.89
_chemical_name_systematic
;
Aquanitrato(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde
3-methylisothiosemicarbazone-\k^3^O,N^1^,N^4^)copper(II) nitrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.13(2)
_cell_angle_beta                 89.34(3)
_cell_angle_gamma                80.35(3)
_cell_formula_units_Z            2
_cell_length_a                   7.945(3)
_cell_length_b                   9.262(3)
_cell_length_c                   11.701(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.84
_cell_measurement_theta_min      11.97
_cell_volume                     845.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL97, PARST (Nardelli, 1995) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(3)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3570
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(PLATON; Spek, 1990, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.034
_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^)+(0.0554P)^2^+0.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2853
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1514.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012989
_cod_database_fobs_code          2012989