A helically-twisted ladder based on 9,9′-bifluorenylidene: synthesis, characterization, and carrier-transport properties
Xu, Jinjia; Takai, Atsuro; Bannaron, Alisa; Nakagawa, Takafumi; Matsuo, Yutaka; Sugimoto, Manabu; Matsushita, Yoshitaka; Takeuchi, Masayuki; Materials Chemistry Frontiers 2 (2018) 780–; doi:10.1039/C7QM00583K

data_1553718
_publ_section_title
;
 A helically-twisted ladder based on 9,9&#x2032;-bifluorenylidene:
 synthesis, characterization, and carrier-transport properties
;
_journal_issue                   4
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              780
_journal_paper_doi               10.1039/C7QM00583K
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C64 H36 Cl4'
_chemical_formula_weight         946.73
_chemical_name_systematic        CBF_with_o-dichlorobenzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.169(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.181(2)
_cell_length_b                   12.6500(16)
_cell_length_c                   19.801(2)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.25
_cell_volume                     4527.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12773
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        19.570
_diffrn_reflns_theta_max         19.570
_diffrn_reflns_theta_min         1.445
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2929
_reflns_number_total             3943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00583k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        4527.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1553718
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              47781
_shelx_hkl_checksum              54656