Concomitant polymorphism and supramolecular isomerism in 1,3,5-tris(4-cyanobenzoyl)benzene
Senthil Kumar, V. S.; Christopher Pigge, F.; Rath, Nigam P.; New Journal of Chemistry 27 (2003) 1554–; doi:10.1039/b307492g

data_7050661
_publ_section_title
;
 Concomitant polymorphism and supramolecular isomerism in
 1,3,5-tris(4-cyanobenzoyl)benzene
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1554
_journal_paper_doi               10.1039/b307492g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C30 H15 N3 O3'
_chemical_formula_sum            'C30 H15 N3 O3'
_chemical_formula_weight         465.45
_chemical_name_common            1,3,5-tris(4-cyanobenzoyl)benzene)
_chemical_name_systematic
;
1,3,5-tris(4-cyanobenzoyl)benzene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.790(2)
_cell_angle_beta                 84.290(2)
_cell_angle_gamma                87.967(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9762(2)
_cell_length_b                   13.9047(4)
_cell_length_c                   14.2152(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1116.51(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2002)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2002)'
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2002)'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2002)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5486
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3708
_reflns_number_total             5486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307492g.txt
_cod_data_source_block           FORM_A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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:

'_symmetry_cell_setting' tag value 'ticlinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050661