Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering
Dong Shi; Xiang Qin; Yuan Li; Yao He; Cheng Zhong; Jun Pan; Huanli Dong; Wei Xu; Tao Li; Wenping Hu; Jean-Luc Bredas; Osman M. Bakr; Science Advances 2 (2016) 1501491–; doi:10.1126/sciadv.1501491

data_1548581
_publ_section_title
;
 Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier
 transport via mesoscale ordering
;
_journal_name_full               'Science Advances'
_journal_page_first              1501491
_journal_paper_doi               10.1126/sciadv.1501491
_journal_volume                  2
_journal_year                    2016
_chemical_formula_moiety         'C81 H68 N4 O8'
_chemical_formula_sum            'C81 H68 N4 O8'
_chemical_formula_weight         1225.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                86.231(5)
_cell_angle_beta                 68.978(5)
_cell_angle_gamma                80.007(5)
_cell_formula_units_Z            2
_cell_length_a                   13.6605(17)
_cell_length_b                   14.7195(18)
_cell_length_c                   17.277(2)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    140
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      2.74
_cell_volume                     3193.5(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      143.99
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_measured_fraction_theta_max 0.9839
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            114815
_diffrn_reflns_theta_full        66.7982
_diffrn_reflns_theta_max         66.80
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.2743
_exptl_crystal_description       sheet-shape
_exptl_crystal_F_000             1296.0226
_refine_diff_density_max         0.7948
_refine_diff_density_min         -0.3445
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.8387
_refine_ls_d_res_low             16.1272
_refine_ls_goodness_of_fit_ref   1.0467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0467
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+1.6319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10300
_reflns_number_total             11165
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            Sci-Adv-2016-2-e1501491.cif
_cod_data_source_block           xprep
_cod_depositor_comments
;

2019-03-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3193.6(7)
_cod_original_formula_moiety     '0.03(C81 H68 N4 O8)'
_cod_original_formula_sum        'C2.531 H2.125 N0.125 O0.25'
_cod_original_formula_units_Z    64
_cod_original_formula_weight     38.30
_cod_database_code               1548581
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C54(H54), C79(H79), C25(H25), C37(H37), C32(H32), C15(H15),
 C87(H87), C81(H81), C85(H85), C73(H73), C19(H19), C42(H42), C27(H27), C47(H47),
  C58(H58), C12(H12), C44(H44), C38(H38), C21(H21), C70(H70), C69(H69),
 C66(H66), C46(H46), C65(H65), C83(H83), C84(H84), C64(H64), C78(H78), C62(H62),
  C59(H59), C31(H31), C60(H60), C56(H56), C80(H80), C52(H52), C49(H49),
 C45(H45), C72(H72), C43(H43), C86(H86), C53(H53), C63(H63), C82(H82)
2.b Idealised Me refined as rotating group:
 C71(H71a,H71b,H71c), C77(H77a,H77b,H77c), C88(H88a,H88b,H88c), C89(H89a,H89b,
 H89c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a,
 H93b,H93c)
;
_olex2_submission_special_instructions 'No special instructions were received'