From Wires to Cables: Attempted Synthesis of 1,3,5-Trifluorenylcyclohexane as a Platform for Molecular Cables.
Talipov, Marat R.; Abdelwahed, Sameh H.; Thakur, Khushabu; Reid, Scott A.; Rathore, Rajendra; The Journal of organic chemistry 81 (2016) 1627–1634; doi:10.1021/acs.joc.5b02792

data_4031887
_publ_section_title
;
 From Wires to Cables: Attempted Synthesis of
 1,3,5-Trifluorenylcyclohexane as a Platform for Molecular Cables.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1627
_journal_page_last               1634
_journal_paper_doi               10.1021/acs.joc.5b02792
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C30 H24'
_chemical_formula_sum            'C30 H24'
_chemical_formula_weight         384.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-07
_audit_creation_method
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0771(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3559(3)
_cell_length_b                   23.0476(2)
_cell_length_c                   10.60473(13)
_cell_measurement_reflns_used    17021
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5810
_cell_measurement_theta_min      3.2340
_cell_volume                     4076.11(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0002978000
_diffrn_orient_matrix_UB_12      0.0533232000
_diffrn_orient_matrix_UB_13      0.0874372000
_diffrn_orient_matrix_UB_21      -0.0251973000
_diffrn_orient_matrix_UB_22      -0.0388324000
_diffrn_orient_matrix_UB_23      0.0999593000
_diffrn_orient_matrix_UB_31      0.0888879000
_diffrn_orient_matrix_UB_32      -0.0108413000
_diffrn_orient_matrix_UB_33      0.0722015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38884
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0590P)^2^+1.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                7014
_reflns_number_total             8101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b02792_si_005.cif
_cod_data_source_block           raj24l
_cod_original_cell_volume        4076.12(10)
_cod_database_code               4031887
_chemical_oxdiff_formula         'C30 H24'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C12(H12), C13(H13), C14(H14),
 C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
  C35(H35), C42(H42), C43(H43), C44(H44), C45(H45)
;