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_4035493
_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_moiety
' C48 H40 N2 O4 S2, 2(C16 Al F36 O4), 0.446(C H2 Cl2)'
_chemical_formula_sum            'C80.9 H41.79 Al2 Cl1.79 F72 N2 O12 S2'
_chemical_formula_weight         2783.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.674(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4975(12)
_cell_length_b                   25.501(2)
_cell_length_c                   14.6934(12)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     5115.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41716
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2747
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     7148
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+9.9286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                8526
_reflns_number_total             11725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00003_si_001.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C80.90 H41.79 Al2 Cl1.79 F72 N2 O12 S2'
_cod_database_code               4035493