Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties
Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619003287

data_2108401
_publ_section_title
;
 Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical
 and electric properties
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619003287
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C26 H12 N4 O2'
_chemical_formula_sum            'C26 H12 N4 O2'
_chemical_formula_weight         412.40
_chemical_melting_point          741
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.971(2)
_cell_length_b                   7.3707(9)
_cell_length_c                   14.0809(17)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.3
_cell_measurement_theta_min      2.6
_cell_volume                     1756.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER AXS (Kappa APEX II Duo)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1794
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0037(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1921P)^2^+7.3569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3105
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                1498
_reflns_number_total             1794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            um5024sup1.cif
_cod_data_source_block           polymorph2
_cod_original_cell_volume        1756.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108401
_cod_database_fobs_code          2108401