2,2'-Ethylenedioxydibenzaldehyde bis(thiosemicarbazone) bis(dimethyl sulfoxide)
Xu-Hui Zhu; Xiao-Feng Chen; Yong-Jiang Liu; Cun-Ying Duan; Xiao-Zeng You; Yu-Peng Tian; Fu-Xing Xie; Acta Crystallographica Section C 55 (1999) 1175–1176; doi:10.1107/S0108270199002334

data_2008669
_publ_section_title
;
 2,2'-Ethylenedioxydibenzaldehyde bis(thiosemicarbazone) bis(dimethyl
 sulfoxide)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1175
_journal_page_last               1176
_journal_paper_doi               10.1107/S0108270199002334
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H32 N6 O4 S4'
_chemical_formula_sum            'C22 H32 N6 O4 S4'
_chemical_formula_weight         572.78
_chemical_name_common
'1,4-bis(2'-formylphenyl)-1,4-dioxabutane  bisthiosemicarbazone'
_chemical_name_systematic
;2,2'-ethylenedioxydibenzaldehyde bis(thiosemicarbazone) bis(dimethyl
 sulfoxide)
;
_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'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 124.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.432(4)
_cell_length_b                   17.339(4)
_cell_length_c                   11.538(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.61
_cell_measurement_theta_min      4.76
_cell_volume                     2874.4(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3953
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.37
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^+1.7286P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_obs         0.102
_reflns_number_observed          1920
_reflns_number_total             2420
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1153.cif
_cod_data_source_block           ad1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0533P)^2^+1.7286P] 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^)+(0.0533P)^2^+1.7286P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2874.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008669
_cod_database_fobs_code          2008669