<i>cis</i>-Bis(2-amino-1,3-benzothiazole-<i>N</i>^3^)bis(formato-<i>O</i>,<i>O</i>')copper(II)
Sieroń, Lesław; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 55 (1999) 167–169; doi:10.1107/S0108270198011743

data_2008167
_publ_section_title
<i>cis</i>-Bis(2-amino-1,3-benzothiazole-<i>N</i>^3^)bis(formato-<i>O</i>,<i>O</i>')copper(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              167
_journal_page_last               169
_journal_paper_doi               10.1107/S0108270198011743
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C H O2)2 (C7 H6 N2 S)2 ]'
_chemical_formula_moiety         'C16 H14 Cu N4 O4 S2'
_chemical_formula_sum            'C16 H14 Cu N4 O4 S2'
_chemical_formula_weight         453.97
_chemical_name_systematic
' cis-Bis(2-aminobenzothiazole-N)-bis(formato-O,O')copper(II)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
;
International Tables for Crystallography
(Vol.C)
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 113.960(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3481(16)
_cell_length_b                   8.3075(7)
_cell_length_c                   13.2995(9)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.69
_cell_measurement_theta_min      3.24
_cell_volume                     1852.5(3)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1990)'
_computing_data_reduction        'SHELXTL/PC XDISK (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL/PC XP'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.465
_diffrn_measured_fraction_theta_max 0.465
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1998
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0251P)^2^ + 4.1788P] where P=(Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1716
_reflns_number_total             1917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1298.cif
_cod_data_source_block           ka1298
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0251P)^2^ + 4.1788P] where P=(Fo^2^ + 2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0251P)^2^ +
4.1788P] where P=(Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008167