5-Allyl-3-methoxy-2-(<i>p</i>-tolylsulfonyloxy)azobenzene
Işık, Şamil; Aygün, Muhittin; Şaşmaz, Selami; Kendi, Engin; Büyükgüngör, Orhan; Erdönmez, Ahmet; Acta Crystallographica Section C 53 (1997) 593–594; doi:10.1107/S0108270196011596

data_2006149
_publ_contact_author
; '\,Samil  I\,s\?ik,'
Department of Physics
Faculty of art and science
Ondokuz May\?is University
TR-55139
Samsun
Turkey
;
_publ_section_title
;
 5-Allyl-3-methoxy-2-(<i>p</i>-tolylsulfonyloxy)azobenzene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              593
_journal_page_last               594
_journal_paper_doi               10.1107/S0108270196011596
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C23 H22 N2 O4 S'
_chemical_formula_weight         422.49
_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                91.82(3)
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                105.41(3)
_cell_formula_units_Z            2
_cell_length_a                   6.811(2)
_cell_length_b                   11.079(2)
_cell_length_c                   14.907(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      6.24
_cell_volume                     1075.1(4)
_computing_cell_refinement       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair,1990)'
_computing_molecular_graphics    ' ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick,1993) '
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2813
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         6.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown-red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      1.33
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       Prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          .0440
_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^)+(0.0651P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_obs         .1170
_reflns_number_observed          2438
_reflns_number_total             2813
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1039.cif
_cod_data_source_block           SS2
_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.

'_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 (10 times).

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.

'_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 (10
times).

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^)+(0.0651P)^2^+0.3922P] 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^)+(0.0651P)^2^+0.3922P] 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        1075.2(4)
_cod_database_code               2006149