SFX as a low-cost ‘Spiro’ hole-transport material for efficient perovskite solar cells
Maciejczyk, Michal; Ivaturi, Aruna; Robertson, Neil; Journal of Materials Chemistry A 4 (2016) 4855–; doi:10.1039/C6TA00110F

data_7236293
_publ_section_title
;
 &#x000D; SFX as a low-cost &#x2018;Spiro&#x2019; hole-transport material
 for efficient perovskite solar cells
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4855
_journal_paper_doi               10.1039/C6TA00110F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C73 H44 N4 O'
_chemical_formula_sum            'C73 H44 N4 O'
_chemical_formula_weight         993.12
_chemical_name_common            SFX-TCz
_chemical_name_systematic
'2, 2?, 7, 7?-Tetrakis (N, N- carbazolo) - spiro (fluorene-9, 9?-xanthene) '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5612(2)
_cell_length_b                   23.4614(4)
_cell_length_c                   46.6024(10)
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.632
_cell_measurement_theta_min      2.303
_cell_volume                     10453.8(4)
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEXII diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13284
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        20.828
_diffrn_reflns_theta_max         20.828
_diffrn_reflns_theta_min         1.736
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.744552
_exptl_absorpt_correction_T_min  0.630574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0707 before and 0.0651 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0767 before and 0.0684 after correction.
 The Ratio of minimum to maximum transmission is 0.85.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 86121 reflections, Rint = 0.0866
 (32024 with I > 3sig(I), Rint = 0.0489)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+32.7285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9165
_reflns_number_total             13284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta00110f2.cif
_cod_data_source_block           nr15009
_cod_database_code               7236293
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.577(3) 0.423(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C78A) \\sim Ueq, Uanis(N66A) \\sim Ueq: with sigma of 0.3 and sigma for
terminal atoms of 0.4
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39} sigma for
1-2: 0.02, 1-3: 0.02
as
{N66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78}
{N27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39} sigma for
1-2: 0.02, 1-3: 0.02
as
{N66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A, C78A}
6. Others
 Sof(N66A)=Sof(C67A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(H71A)=
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=
 Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=1-FVAR(1)
 Sof(N66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=
 Sof(H76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C19(H19),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71A(H71A),
 C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76A), C77A(H77A),
 C78A(H78A)
;
_shelx_res_checksum              68039
_shelx_hkl_checksum              5579
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-30
_olex2_date_sample_submission    2015-07-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id M14col2TOL
_olex2_submission_special_instructions 'No special instructions were received'