<i>catena</i>-Poly[[bis(2-amino-1,3-benzothiazole-κ<i>N</i>^3^)copper(II)]-μ-adipato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) m598–m600; doi:10.1107/S1600536807003534

data_2212221
_publ_section_title
<i>catena</i>-Poly[[bis(2-amino-1,3-benzothiazole-\k<i>N</i>^3^)copper(II)]-\m-adipato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
_journal_coeditor_code           HG2167
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m598
_journal_page_last               m600
_journal_paper_doi               10.1107/S1600536807003534
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C6 H8 O4)2 (C7 H6 N2 S)2]'
_chemical_formula_moiety         'C20 H20 Cu N4 O4 S2'
_chemical_formula_sum            'C20 H20 Cu N4 O4 S2'
_chemical_formula_weight         508.09
_chemical_name_systematic
;
catena-Poly[[bis(2-amino-1,3-benzothiazole-\kN^3^)copper(II)]-\m-
adipato-\k^4^O,O':O'',O''']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 102.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6406(2)
_cell_length_b                   9.3336(2)
_cell_length_c                   13.3911(3)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.5848
_cell_measurement_theta_min      2.6739
_cell_volume                     1053.46(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM4 CCDarea-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10766
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1852
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0218
_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^)+(0.028P)^2^+0.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                1665
_reflns_number_total             1852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212221
_cod_database_fobs_code          2212221