Crystal structure of bis[2-(benzothiazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]copper(II)
Kim, Namhun; Kang, Sung Kwon; Acta Crystallographica Section E 71 (2015) m173–m174; doi:10.1107/S2056989015015303

data_2241027
_publ_section_title
;
 Crystal structure of
 bis[2-(benzothiazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_page_last               m174
_journal_paper_doi               10.1107/S2056989015015303
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C13 H8 N O S)2]'
_chemical_formula_moiety         'C26 H16 Cu N2 O2 S2'
_chemical_formula_sum            'C26 H16 Cu N2 O2 S2'
_chemical_formula_weight         516.07
_chemical_name_systematic
;
bis[2-(benzothiazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.077(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8177(17)
_cell_length_b                   21.195(5)
_cell_length_c                   12.495(3)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.70
_cell_measurement_theta_min      3.05
_cell_volume                     2070.0(8)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21140
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+14.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                2045
_reflns_number_total             3855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bq2400sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2070.1(8)
_cod_database_code               2241027
_cod_database_fobs_code          2241027
_shelx_hkl_checksum              73387
_shelx_res_checksum              8685
_shelxl_version_number           .2013