Comparing London dispersion pnictogen–π interactions in naphthyl-substituted dipnictanes
Gehlhaar, Alexander; Schiavo, Eduardo; Wölper, Christoph; Schulte, Yannick; Auer, Alexander A.; Schulz, Stephan; Dalton Transactions  (2022) –; doi:10.1039/D2DT00477A

data_7709687
_publ_section_title
;
 Comparing London dispersion pnictogen--\p interactions in
 naphthyl-substituted dipnictanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00477A
_journal_year                    2022
_chemical_formula_sum            'C20 H12 Bi2'
_chemical_formula_weight         670.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.603(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3995(17)
_cell_length_b                   5.1523(4)
_cell_length_c                   31.532(3)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.32
_cell_volume                     3116.2(5)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    22.550
_exptl_absorpt_correction_T_max  0.02
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
 Crystal faces:

     H       K       L      d(mm)

   0.000  -1.000   1.000   0.05800
   1.000   0.000  -1.000   0.00500
  -1.000   0.000   1.000   0.01500
   0.000   0.000  -1.000   0.02000
   0.000   0.000   1.000   0.01300
  -1.000   1.000   0.000   0.04500
   0.000   1.000  -1.000   0.04300
   1.000   0.000   1.000   0.01000
  -1.000   0.000  -1.000   0.02000
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2446
_reflns_number_total             3860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00477a2.cif
_cod_data_source_block           alf_065_hm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709687
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.542
_shelx_res_checksum              92160