Bis(μ-succinato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')bis[bis(2-amino-1,3-benzothiazole-<i>N</i>^3^)copper(II)]
Sieroń, Lesław; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 56 (2000) 19–21; doi:10.1107/S0108270199013013

data_2010540
_publ_section_title
Bis(\m-succinato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')bis[bis(2-amino-1,3-benzothiazole-<i>N</i>^3^)copper(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1107/S0108270199013013
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C4 H4 O4)2 (C7 H6 N2 S)4]'
_chemical_formula_moiety         'C36 H32 Cu2 N8 O8 S4'
_chemical_formula_structural     '(Cu (C4 H4 O4) (C7 H6 N2 S)2)2'
_chemical_formula_sum            'C36 H32 Cu2 N8 O8 S4'
_chemical_formula_weight         960.08
_chemical_name_systematic
Bis[bis(2-amino-1,3-benzothiazole-N^3^)(\m-succinato-O,O',O'',O''')copper(II)]
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.239(2)
_cell_length_b                   15.643(3)
_cell_length_c                   13.859(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.27
_cell_measurement_theta_min      4.19
_cell_volume                     1956.5(7)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device       'Siemens P3'
_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     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3561
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  .848
_exptl_absorpt_correction_T_min  .740
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .13
_refine_diff_density_max         .334
_refine_diff_density_min         -.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.5110P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                2516
_reflns_number_total             3414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1341.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.5110P] 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^)+(0.0290P)^2^+2.5110P] 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      'P 21/n'
_cod_database_code               2010540
_cod_database_fobs_code          2010540