Toward helical-shaped diradicaloids: cyclobutenyl o-quinodimethane-bridged indeno[1,2-b]fluorenes.
Qiu, Shuhai; Wang, Chaoqiang; Xie, Sheng; Huang, Xiaobo; Chen, Lanlan; Zhao, Yunhui; Zeng, Zebing; Chemical communications (Cambridge, England) 54 (2018) 11383–11386; doi:10.1039/c8cc05929b

data_7122178
_publ_section_title
;
 Toward helical-shaped diradicaloids: cyclobutenyl
 o-quinodimethane-bridged indeno[1,2-b]fluorenes.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11383
_journal_page_last               11386
_journal_paper_doi               10.1039/c8cc05929b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C62 H42 O2'
_chemical_formula_weight         818.95
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                116.4440(10)
_cell_angle_beta                 98.0640(10)
_cell_angle_gamma                105.7650(10)
_cell_formula_units_Z            2
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_cell_length_b                   16.2234(6)
_cell_length_c                   16.3308(6)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.538
_cell_measurement_theta_min      4.769
_cell_volume                     2762.93(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44560
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.461
_exptl_absorpt_coefficient_mu    0.058
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_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5850
_reflns_number_total             9703
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_dd18160_0m
_cod_depositor_comments
'Adding full bibliography for 7122176--7122178.cif.'
_cod_database_code               7122178
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.994
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