5,5'-Biindeno[2,1-<i>c</i>]fluorene: importance of C5-C5' linkage for an indeno[2,1-<i>c</i>]fluorene dimer exhibiting an open-shell ground state.
Maurya, Neha; Jana, Palash; Sharma, Himanshu; Bandyopadhyay, Subhajit; Das, Soumyajit; Chemical communications (Cambridge, England) 61 (2025) 4808–4811; doi:10.1039/d4cc06643j

data_7134274
_publ_section_title
;
 5,5'-Biindeno[2,1-<i>c</i>]fluorene: importance of C5-C5' linkage for an
 indeno[2,1-<i>c</i>]fluorene dimer exhibiting an open-shell ground state.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4808
_journal_page_last               4811
_journal_paper_doi               10.1039/d4cc06643j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H42'
_chemical_formula_sum            'C58 H42'
_chemical_formula_weight         738.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                74.037(9)
_cell_angle_beta                 80.782(9)
_cell_angle_gamma                86.993(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7801(16)
_cell_length_b                   12.750(3)
_cell_length_c                   21.284(6)
_cell_measurement_reflns_used    7866
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.93
_cell_volume                     2003.6(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'slow solvent diffusion of acetonitrile into hexane solution'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.5431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6606
_reflns_number_total             8152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06643j2.cif
_cod_data_source_block           sdnm_21cif_0m
_cod_depositor_comments          'Adding full bibliography for 7134274.cif.'
_cod_original_cell_volume        2003.7(8)
_cod_database_code               7134274
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.985
_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:
 C3(H3), C14(H14), C15(H15), C20(H20), C26(H26), C29(H29), C30(H30), C34(H34),
 C35(H35), C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              41053
_shelx_hkl_checksum              18896
_olex2_submission_special_instructions 'No special instructions were received'