1,3,5-Tricyanobenzene
Reddy, D. S.; Panneerselvam, K.; Desiraju, G. R.; Carrell, H. L.; Carrell, C. J.; Acta Crystallographica Section C 51 (1995) 2352–2354; doi:10.1107/S0108270195004483

data_2004185
_publ_section_title
;
 1,3,5-Tricyanobenzene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2352
_journal_page_last               2354
_journal_paper_doi               10.1107/S0108270195004483
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H3 N3'
_chemical_formula_weight         153.14
_chemical_melting_point          253
_chemical_name_common            sym-Tricyanobenzene
_chemical_name_systematic        1,3,5-Tricyanobenzene
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.719(2)
_cell_length_b                   7.7260(10)
_cell_length_c                   3.8750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     408.83(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 software'
_diffrn_measurement_method       w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1416
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        'no significant decay in crystal quality'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             156
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.628
_refine_ls_goodness_of_fit_obs   0.611
_refine_ls_hydrogen_treatment    refiso
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.628
_refine_ls_restrained_S_obs      0.611
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         2.747
_refine_ls_shift/esd_mean        0.646
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1328
_refine_ls_wR_factor_obs         0.1149
_reflns_number_observed          1128
_reflns_number_total             1416
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1078.cif
_cod_data_source_block           135tricyanobenzene
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^)+(0.1000P)^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^)+(0.1000P)^2^]
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        408.8(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004185