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_7709686
_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 As2'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.105(6)
_cell_angle_beta                 69.115(6)
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_cell_length_b                   9.7984(10)
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_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
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_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
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_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0126
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_max         80.944
_diffrn_reflns_theta_min         4.698
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    5.450
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_size_min          0.067
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0265
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_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^)+(0.0329P)^2^+1.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3186
_reflns_number_total             3269
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           alf_122m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709686
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.445
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_shelx_res_checksum              14342