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_7122176
_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            'C63 H43 Cl3 O2'
_chemical_formula_weight         938.32
_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                100.693(4)
_cell_angle_beta                 99.580(4)
_cell_angle_gamma                104.108(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1774(6)
_cell_length_b                   15.6087(10)
_cell_length_c                   20.2266(15)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      101.506
_cell_measurement_theta_min      9.127
_cell_volume                     2398.9(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20303
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4480
_reflns_number_total             7808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05929b2.cif
_cod_data_source_block           cu_dm17351_0m
_cod_depositor_comments
'Adding full bibliography for 7122176--7122178.cif.'
_cod_database_code               7122176
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-4
_shelx_res_checksum              67932