Aqua[<i>N</i>,<i>N</i>'-bis(4-methyl-1,3-benzothiazol-2-yl)pyridine-2,6-dicarboxamidato(2{-})]copper(II)
Liu, Sheng-Gui; Ni, Chun-Lin; Li, Yi-Zhi; Acta Crystallographica Section E 63 (2007) m1259–m1260; doi:10.1107/S1600536807014365

data_2213553
_publ_section_title
Aqua[<i>N</i>,<i>N</i>'-bis(4-methyl-1,3-benzothiazol-2-yl)pyridine-2,6-dicarboxamidato(2{-})]copper(II)
_journal_coeditor_code           SJ2262
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1259
_journal_page_last               m1260
_journal_paper_doi               10.1107/S1600536807014365
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C23 H15 N5 O2 S2) (H2 O1)]'
_chemical_formula_moiety         'C23 H17 Cu N5 O3 S2'
_chemical_formula_sum            'C23 H17 Cu N5 O3 S2'
_chemical_formula_weight         539.11
_chemical_name_systematic
;
Aqua[N,N'-bis(4-methyl-1,3-benzothiazol-2-yl)pyridine-2,6-
dicarboxamidato(2-)]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
_cell_angle_alpha                89.910(3)
_cell_angle_beta                 76.450(3)
_cell_angle_gamma                89.530(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7570(11)
_cell_length_b                   11.208(2)
_cell_length_c                   11.302(2)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.12
_cell_volume                     1078.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2000)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7899
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0323P)^2^+0.7096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3302
_reflns_number_total             4243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2262.cif
_cod_data_source_block           I
_cod_database_code               2213553
_cod_database_fobs_code          2213553