Synthesis, electrochemical properties, and crystal packing of perfluororubrene.
Zhang, Zhuoran; Ogden, William A.; Young, Victor G.; Douglas, Christopher J.; Chemical communications (Cambridge, England) 52 (2016) 8127–8130; doi:10.1039/c6cc03259a

data_7124659
_publ_section_title
;
 Synthesis, electrochemical properties, and crystal packing of
 perfluororubrene.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8127
_journal_page_last               8130
_journal_paper_doi               10.1039/c6cc03259a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 F28'
_chemical_formula_sum            'C42 F28'
_chemical_formula_weight         1036.42
_chemical_name_common            'perfluororubrene, F28-rubrene'
_chemical_name_systematic
'5,6,11,12-tetrakis(perfluorophenyl)1,2,3,4,7,8,9,10-octafluorotetracene- perfluororubrene chloroform solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-11 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4500(4)
_cell_length_b                   11.0004(5)
_cell_length_c                   42.680(2)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      4.14
_cell_volume                     3967.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-AXS Venture PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            43663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'ImuS microfocus'
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/4 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.9288
_exptl_transmission_factor_min   0.5629
_platon_squeeze_details          'HCCl3 resides in channels'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 3160 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0357P)^2^+0.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                7621
_reflns_number_total             8012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03259a2.cif
_cod_data_source_block           14147zz
_cod_database_code               7124659
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.885
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              61556
_shelx_hkl_checksum              46369
_solvent_exptl_crystal_recrystallization_method chloroform