On the short carbonyl bond in bis[μ-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxido-κ^2^<i>N</i>:<i>O</i>]bis{[1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxido-κ<i>N</i>]bis(imidazole)copper(II)}
Naumov, Panče; Jovanovski, Gligor; Hu, Sheng-Zhi; Suh, Il-Hwan; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Ng, Seik Weng; Acta Crystallographica Section C 57 (2001) 1016–1019; doi:10.1107/S0108270101009507

data_2012175
_publ_section_title
;
 On the short carbonyl bond in
 bis[\m-1,2-benzisothiazol-3(2<i>H</i>)-one
 1,1-dioxido-\k^2^<i>N</i>:<i>O</i>]bis{[1,2-benzisothiazol-3(2<i>H</i>)-one
 1,1-dioxido-\k<i>N</i>]bis(imidazole)copper(II)}
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1107/S0108270101009507
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 (C7 H4 N O3 S)4 (C3 H4 N2)4]'
_chemical_formula_moiety         'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_sum            'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_weight         1128.10
_chemical_name_systematic
;
Bis[\m-1,2-benzisothiazol-3(2H)-one
1,1-dioxido-\kN:\kO]bis{[1,2-benzisothiazol-3(2H)-one
1,1-dixoido-\kN]bis(imidazole)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'
_audit_creation_method           'Manual editing of SHELXL97 cif'
_cell_angle_alpha                90
_cell_angle_beta                 95.3460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.11760(10)
_cell_length_b                   11.51120(10)
_cell_length_c                   17.12030(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.10
_cell_volume                     2181.47(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .068
_diffrn_reflns_av_sigmaI/netI    .072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15502
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  .754
_exptl_absorpt_correction_T_min  .610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .24
_refine_diff_density_max         .65
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .139
_reflns_number_gt                4073
_reflns_number_total             5330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1032.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012175
_cod_database_fobs_code          2012175