4,4'-Dimethoxy-2,2'-[dithiobis(<i>o</i>-phenylenenitrilomethylidyne)]diphenol
Ruiz-Pérez, C.; González-Platas, J.; Rodríguez-Romero, F. V.; Gili, P.; Martín-Zarza, P.; Martín-Reyes, G.; Solans, X.; Acta Crystallographica Section C 51 (1995) 1016–1018; doi:10.1107/S0108270194008760

data_2003466
_publ_section_title
4,4'-Dimethoxy-2,2'-[dithiobis(<i>o</i>-phenylenenitrilomethylidyne)]diphenol
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1016
_journal_page_last               1018
_journal_paper_doi               10.1107/S0108270194008760
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C28 H24 N2 O4 S2'
_chemical_formula_weight         516.61
_chemical_name_systematic
;
     N-N'-[1,1'-ditiobis(phenylene)]bis(5'-metoxy-salicylideneimine)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.074(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.166(3)
_cell_length_b                   8.903(3)
_cell_length_c                   11.840(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     2537.4(11)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SIR92 (Altomare et al., 1995)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4576
_diffrn_reflns_reduction_process 'data average'
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .131
_refine_diff_density_min         -.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.879
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1913
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         -0.368
_refine_ls_shift/esd_mean        0.0067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.004623F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          3755
_reflns_number_total             4152
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1077.cif
_cod_data_source_block           sulfur
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.004623F^2^]' 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^(F)+0.004623F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2537.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003466