Isolation and crystal structure of a dithiophene dication: controlling covalent connection and disconnection with temperature and phase
Ningning Yuan; Zaichao Zhang; Xingyong Wang; Xinping Wang; Chem.Commun. 51 (2015) 16714–; doi:10.1039/C5cc06755C

data_7118062
_publ_section_title
;
 Isolation and crystal structure of a dithiophene dication: controlling
 covalent connection and disconnection with temperature and phase
;
_journal_name_full               Chem.Commun.
_journal_page_first              16714
_journal_paper_doi               10.1039/C5cc06755C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C29 H28 O2 S2, 2(C16 Al F36 O4), C H2 Cl2'
_chemical_formula_sum            'C62 H30 Al2 Cl2 F72 O10 S2'
_chemical_formula_weight         2491.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.776(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7515(12)
_cell_length_b                   24.273(3)
_cell_length_c                   30.087(3)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.22
_cell_volume                     8457.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74951
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2612
_refine_ls_number_reflns         19246
_refine_ls_number_restraints     5571
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0949P)^2^+11.7423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                13778
_reflns_number_total             19246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06755c2.cif
_cod_data_source_block           11
_cod_original_cell_volume        8457.5(15)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7118062