Two new cases of polymorphism in diagonally substituted rubrene derivatives.
Clapham, Margaret L.; Douglas, Christopher J.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 406–409; doi:10.1107/S2056989023002736

data_2022709
_publ_section_title
;
 Two new cases of polymorphism in diagonally substituted rubrene
 derivatives.
;
_journal_coeditor_code           JY2028
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              406
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989023002736
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C44 H26 F6'
_chemical_formula_moiety         'C44 H26 F6'
_chemical_formula_sum            'C44 H26 F6'
_chemical_formula_weight         668.68
_chemical_name_common            'CF3 AD Rubrene'
_chemical_name_systematic
;
5,11-Diphenyl-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2018/3 (Scheldrick, 2015b)'
_cell_angle_alpha                88.234(2)
_cell_angle_beta                 80.5590(10)
_cell_angle_gamma                81.623(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0808(3)
_cell_length_b                   8.3978(4)
_cell_length_c                   13.4212(5)
_cell_measurement_reflns_used    6944
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.45
_cell_volume                     778.84(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle et al., 2011)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.729
_diffrn_reflns_theta_min         2.452
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3777
_reflns_number_total             4796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2028sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2022709--2022712.cif.'
_cod_database_code               2022709
_cod_database_fobs_code          2022709
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              23637
_shelx_res_checksum              18272