<i>N</i>,<i>N</i>'-[Dithiobis(<i>o</i>-phenylene)]bis(2-hydroxy-1-naphthaldimine)
Elmali, A.; Özbey, S.; Kendi, E.; Kabak, M.; Elerman, Y.; Acta Crystallographica Section C 51 (1995) 1878–1880; doi:10.1107/S010827019500285X

data_2003907
_publ_section_title
<i>N</i>,<i>N</i>'-[Dithiobis(<i>o</i>-phenylene)]bis(2-hydroxy-1-naphthaldimine)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1878
_journal_page_last               1880
_journal_paper_doi               10.1107/S010827019500285X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from acetonitrile'
_chemical_formula_sum            'C34 H24 N2 O2 S2'
_chemical_formula_weight         556.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.93(2)
_cell_angle_beta                 82.280(10)
_cell_angle_gamma                86.13(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6560(10)
_cell_length_b                   11.810(10)
_cell_length_c                   13.5210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.80
_cell_measurement_theta_min      2.55
_cell_volume                     1343.0(12)
_computing_cell_refinement
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_data_collection
'Enraf-Nonius SDP-Plus Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -08
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3267
_diffrn_reflns_theta_max         20.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .234
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .849
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'pycnometric methods'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .350
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.828
_refine_ls_goodness_of_fit_obs   3.051
_refine_ls_hydrogen_treatment
'H atoms: located geometrically with fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.828
_refine_ls_restrained_S_obs      3.051
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          .0459
_refine_ls_shift/esd_max         -0.099
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1159
_refine_ls_wR_factor_obs         .1141
_reflns_number_observed          2291
_reflns_number_total             2679
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1343.0(2)
_cod_database_code               2003907