Three Cycloadducts Formed by the Reaction of Bis(phenylazo)stilbene with Acetylenic and Olefinic Dipolarophiles
Ramaiah, D.; Rath, Nigam P.; George, M. V.; Acta Crystallographica Section C 54 (1998) 872–875; doi:10.1107/S0108270197017332

data_2007337
_publ_section_title
;
 Three Cycloadducts Formed by the Reaction of Bis(phenylazo)stilbene
 with Acetylenic and Olefinic Dipolarophiles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              872
_journal_page_last               875
_journal_paper_doi               10.1107/S0108270197017332
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C29 H23 N5'
_chemical_formula_weight         441.52
_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                67.0530(10)
_cell_angle_beta                 84.5320(10)
_cell_angle_gamma                68.7540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.20810(10)
_cell_length_b                   10.96200(10)
_cell_length_c                   13.22380(10)
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.0
_cell_volume                     1143.98(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'CCD, see expt'
_diffrn_standards_number         'CCD, see expt'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
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_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_method     SHELXTL-Plus_(Sheldrick,_1995)
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_obs          .0452
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1301
_refine_ls_wR_factor_obs         .1188
_reflns_number_observed          3396
_reflns_number_total             4909
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1078.cif
_cod_data_source_block           6a
_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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.07P)^2^] 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^)+(0.07P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007337