<i>N</i>,<i>N</i>'-Bis(2-tosylaminobenzylidene)-1,3-propanediamine
Mahía, José; Maestro, Miguel A.; Vázquez, Miguel; Bermejo, Manuel R.; Sanmartín, Jesús; Maneiro, Marcelino; Acta Crystallographica Section C 55 (1999) 1545–1547; doi:10.1107/S010827019900685X

data_2008889
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-tosylaminobenzylidene)-1,3-propanediamine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1545
_journal_page_last               1547
_journal_paper_doi               10.1107/S010827019900685X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C31 H32 N4 O4 S2'
_chemical_formula_structural     'C31 H32 N4 O4 S2'
_chemical_formula_sum            'C31 H32 N4 O4 S2'
_chemical_formula_weight         588.73
_chemical_name_systematic
;
N,N'--bis--(2--tosylaminobenzylidene)--1,3--propanediamine
;
_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           SHELXTL
_cell_angle_alpha                103.1120(10)
_cell_angle_beta                 102.2960(10)
_cell_angle_gamma                93.03
_cell_formula_units_Z            2
_cell_length_a                   8.866
_cell_length_b                   12.9431(2)
_cell_length_c                   13.9107(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1510.41(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w 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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13518
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 'After each set of frames'
_diffrn_standards_number         '50 first frames'
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.811011
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_obs          0.0493
_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^)+(0.0756P)^2^+0.2690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1535
_refine_ls_wR_factor_obs         0.1341
_reflns_number_observed          5027
_reflns_number_total             7404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1538.cif
_cod_data_source_block           pts
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 'calc w =
1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.2690P] 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^)+(0.0756P)^2^+0.2690P] 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        1510.35(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008889