#------------------------------------------------------------------------------
#$Date: 2022-03-09 01:50:31 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709686
loop_
_publ_author_name
'Gehlhaar, Alexander'
'Schiavo, Eduardo'
'Wölper, Christoph'
'Schulte, Yannick'
'Auer, Alexander A.'
'Schulz, Stephan'
_publ_section_title
;
 Comparing London dispersion pnictogen--π 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'
_chemical_formula_weight         402.14
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_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)
_cell_angle_gamma                78.997(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3154(8)
_cell_length_b                   9.7984(10)
_cell_length_c                   10.2317(7)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.39
_cell_measurement_theta_min      4.70
_cell_volume                     748.15(12)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_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
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.57
_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'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0260
_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/[σ²(Fo²)+(0.0329P)²+1.0747P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d2dt00477a2.cif
_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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.712
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.63614(3) 0.34755(2) 0.90670(3) 0.02341(8) Uani 1 1 d . . . . .
As2 As 0.32392(3) 0.33536(2) 0.98342(2) 0.02198(8) Uani 1 1 d . . . . .
C10 C 0.6825(3) 0.1790(2) 0.8232(2) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.5393(3) 0.1156(2) 0.8286(2) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.3655(3) 0.1698(2) 0.8959(2) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.2302(3) 0.1043(2) 0.9011(2) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.114434 0.139646 0.947264 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2622(3) -0.0146(2) 0.8386(3) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.167462 -0.058267 0.842421 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4274(3) -0.0681(2) 0.7724(2) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.446425 -0.148296 0.730635 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5710(3) -0.0046(2) 0.7656(2) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.7450(3) -0.0569(2) 0.6977(2) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.767711 -0.136083 0.653764 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8803(3) 0.0057(2) 0.6952(2) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.995959 -0.030498 0.649830 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8490(3) 0.1235(2) 0.7592(2) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.943793 0.165098 0.758274 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6251(3) 0.4872(2) 0.7329(2) 0.0210(4) Uani 1 1 d . . . . .
C21 C 0.4608(3) 0.5361(2) 0.7147(2) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.3071(3) 0.4831(2) 0.8163(2) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.1488(3) 0.5378(2) 0.7993(3) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.045925 0.502916 0.868064 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1392(3) 0.6457(2) 0.6796(3) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.029195 0.684190 0.669854 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2854(3) 0.6955(2) 0.5777(3) 0.0277(5) Uani 1 1 d . . . . .
H25 H 0.276296 0.766679 0.496976 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4505(3) 0.6420(2) 0.5915(2) 0.0224(4) Uani 1 1 d . . . . .
C27 C 0.6052(3) 0.6926(2) 0.4895(2) 0.0277(5) Uani 1 1 d . . . . .
H27 H 0.600327 0.762037 0.406503 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7613(3) 0.6421(2) 0.5097(3) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.864177 0.676219 0.440158 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7716(3) 0.5400(2) 0.6327(3) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.880883 0.507552 0.646187 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 As1 C20 96.09(8) . . ?
C10 As1 As2 90.87(6) . . ?
C20 As1 As2 90.54(6) . . ?
C22 As2 C12 97.62(8) . . ?
C22 As2 As1 90.26(6) . . ?
C12 As2 As1 90.17(6) . . ?
C19 C10 C11 120.28(19) . . ?
C19 C10 As1 121.22(16) . . ?
C11 C10 As1 118.49(15) . . ?
C10 C11 C16 119.09(18) . . ?
C10 C11 C12 121.42(18) . . ?
C16 C11 C12 119.49(19) . . ?
C13 C12 C11 119.81(19) . . ?
C13 C12 As2 121.17(16) . . ?
C11 C12 As2 119.01(15) . . ?
C12 C13 C14 120.5(2) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C16 120.5(2) . . ?
C15 C16 C17 122.3(2) . . ?
C15 C16 C11 118.8(2) . . ?
C17 C16 C11 118.9(2) . . ?
C18 C17 C16 120.6(2) . . ?
C17 C18 C19 120.4(2) . . ?
C10 C19 C18 120.6(2) . . ?
C29 C20 C21 120.2(2) . . ?
C29 C20 As1 121.13(17) . . ?
C21 C20 As1 118.60(15) . . ?
C22 C21 C20 121.51(19) . . ?
C22 C21 C26 119.43(19) . . ?
C20 C21 C26 119.05(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 As2 120.94(17) . . ?
C21 C22 As2 118.92(15) . . ?
C22 C23 C24 120.1(2) . . ?
C25 C24 C23 121.1(2) . . ?
C24 C25 C26 120.5(2) . . ?
C25 C26 C27 122.3(2) . . ?
C25 C26 C21 118.7(2) . . ?
C27 C26 C21 118.9(2) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 C29 120.8(2) . . ?
C20 C29 C28 120.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C10 1.963(2) . ?
As1 C20 1.965(2) . ?
As1 As2 2.4471(4) . ?
As2 C22 1.964(2) . ?
As2 C12 1.966(2) . ?
C10 C19 1.375(3) . ?
C10 C11 1.422(3) . ?
C11 C16 1.423(3) . ?
C11 C12 1.425(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.365(3) . ?
C15 C16 1.421(3) . ?
C16 C17 1.422(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.408(3) . ?
C20 C29 1.372(3) . ?
C20 C21 1.420(3) . ?
C21 C22 1.419(3) . ?
C21 C26 1.430(3) . ?
C22 C23 1.377(3) . ?
C23 C24 1.412(3) . ?
C24 C25 1.366(4) . ?
C25 C26 1.416(3) . ?
C26 C27 1.418(3) . ?
C27 C28 1.366(4) . ?
C28 C29 1.410(3) . ?
