Studies on the Bridge Dependence of Bis(triarylamine) Diradical Dications: Long-Range π-Conjugation and π-π Coupling Systems.
Li, Shuyu; Yuan, Ningning; Fang, Yong; Chen, Chao; Wang, Lei; Feng, Rui; Zhao, Yue; Cui, Haiyan; Wang, Xinping; The Journal of organic chemistry 83 (2018) 3651–3656; doi:10.1021/acs.joc.8b00003

data_4035495
_publ_section_title
;
 Studies on the Bridge Dependence of Bis(triarylamine) Diradical
 Dications: Long-Range \p-Conjugation and \p-\p Coupling Systems.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3651
_journal_page_last               3656
_journal_paper_doi               10.1021/acs.joc.8b00003
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C96 H68 Al2 F72 N2 O14'
_chemical_formula_weight         2895.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 101.508(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3012(9)
_cell_length_b                   26.935(2)
_cell_length_c                   20.455(2)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.28
_cell_volume                     5561.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39985
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9458
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6723
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00003_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5561.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4035495