Single crystal structure and opto-electronic properties of oxidized Spiro-OMeTAD.
Zhang, Wei; Wang, Linqin; Guo, Yu; Zhang, Biaobiao; Leandri, Valentina; Xu, Bo; Li, Zhuofeng; Gardner, James M.; Sun, Licheng; Kloo, Lars; Chemical communications (Cambridge, England) 56 (2020) 1589–1592; doi:10.1039/c9cc09270f

data_7125727
_publ_section_title
;
 Single crystal structure and opto-electronic properties of oxidized
 Spiro-OMeTAD.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1589
_journal_page_last               1592
_journal_paper_doi               10.1039/c9cc09270f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C81 H68 N4 O8, 2(C F2 N O4 S2), 2(C F3), 2(F)'
_chemical_formula_sum            'C85 H68 F12 N6 O16 S4'
_chemical_formula_weight         1785.69
_chemical_name_common            Spiro(TFSI)2
_chemical_name_systematic
'2,2',7,7'-Tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene bis(trifluoromethanesulfonyl)imide'
_chemical_properties_physical    Air-sensitive,Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.677(4)
_cell_length_b                   21.726(4)
_cell_length_c                   36.877(7)
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.61
_cell_measurement_theta_min      2.40
_cell_volume                     16566(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34241
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         1.467
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             7360
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00044(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.915
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3867
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09270f2.cif
_cod_data_source_block           Fddd_a
_cod_depositor_comments          'Adding full bibliography for 7125727.cif.'
_cod_original_cell_volume        16566(6)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7125727
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17213