Aqua{2-(pyridin-2-yl)-<i>N</i>-[(pyridin-2-yl)methylidene]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}(sulfato-κ^2^<i>O</i>,<i>O</i>')copper(II) tetrahydrate
Tinguiano, Daniel; Sow, Mouhamadou Moustapha; Tamboura, Farba Bouyagui; Barry, Aliou Hamady; Gaye, Mohamed; Acta Crystallographica Section E 69 (2013) m24–m25; doi:10.1107/S1600536812049380

data_2237260
_publ_section_title
;
 Aqua{2-(pyridin-2-yl)-<i>N</i>-[(pyridin-2-yl)methylidene]ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}(sulfato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 tetrahydrate
;
_journal_coeditor_code           ZL2518
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m24
_journal_page_last               m25
_journal_paper_doi               10.1107/S1600536812049380
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (S O4) (C13 H13 N3) (H2 O)], 4H2 O'
_chemical_formula_moiety         'C13 H15 Cu N3 O5 S, 4(H2 O)'
_chemical_formula_sum            'C13 H23 Cu N3 O9 S'
_chemical_formula_weight         460.94
_chemical_name_systematic
;
Aqua{2-(pyridin-2-yl)-<i>N</i>-[(pyridin-2-yl)methylidene]ethanamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}(sulfato-\k^2^<i>O</i>,<i>O</i>')copper(II)
tetrahydrate
;
_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                90.00
_cell_angle_beta                 96.523(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7315(17)
_cell_length_b                   23.605(4)
_cell_length_c                   7.6478(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1924.8(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\p scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14560
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0448P)^2^+2.5709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2620
_reflns_number_total             3403
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2518.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2237260