Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical Anion States.
Greenlee, Andrew J.; Ofosu, Charles K.; Xiao, Qifan; Modan, Mohammed M.; Janzen, Daron E.; Cao, Dennis D.; ACS omega 3 (2018) 240–245; doi:10.1021/acsomega.7b01887

data_4515904
_publ_section_title
;
 Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical
 Anion States.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              240
_journal_page_last               245
_journal_paper_doi               10.1021/acsomega.7b01887
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C41 H45 N4 O4, F6 P'
_chemical_formula_sum            'C41 H45 F6 N4 O4 P'
_chemical_formula_weight         802.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.694(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0575(14)
_cell_length_b                   17.6855(19)
_cell_length_c                   17.644(2)
_cell_measurement_reflns_used    16720
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.19
_cell_volume                     3958.7(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.194
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_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     506
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0700P)^2^+2.7895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3285
_reflns_number_total             3624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01887_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3958.8(8)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               4515904
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2013-3
_shelx_res_checksum              8443
_shelx_hkl_checksum              22669