Bis[bis(1-oxo-2-pyridyl)aminato]copper(II) tetrahydrate
Wang, Liang-Gui; Acta Crystallographica Section E 65 (2009) m420–; doi:10.1107/S1600536809009453

data_2221323
_publ_section_title
;
 Bis[bis(1-oxo-2-pyridyl)aminato]copper(II) tetrahydrate
;
_journal_coeditor_code           CV2529
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m420
_journal_paper_doi               10.1107/S1600536809009453
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H8 N3 O2)2], 4H2 O'
_chemical_formula_moiety         'C20 H16 Cu N6 O4, 4(H2 O)'
_chemical_formula_sum            'C20 H24 Cu N6 O8'
_chemical_formula_weight         539.99
_chemical_name_systematic
;
Bis[bis(1-oxo-2-pyridyl)aminato]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                 127.136(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.697(3)
_cell_length_b                   17.607(5)
_cell_length_c                   15.052(3)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.05
_cell_volume                     2260.0(11)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11476
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8367
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0544
_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^)+(0.08P)^2^+0.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1752
_reflns_number_total             4095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2529.cif
_cod_data_source_block           I
_cod_original_cell_volume        2260.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221323
_cod_database_fobs_code          2221323