Lewis adduct formation of hydrogen cyanide and nitriles with arsenic and antimony pentafluoride.
Saal, Thomas; Christe, Karl O.; Haiges, Ralf; Dalton transactions (Cambridge, England : 2003) 48 (2018) 99–106; doi:10.1039/c8dt03970d

data_7048052
_publ_section_title
;
 Lewis adduct formation of hydrogen cyanide and nitriles with arsenic and
 antimony pentafluoride.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              99
_journal_page_last               106
_journal_paper_doi               10.1039/c8dt03970d
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C H As F5 N'
_chemical_formula_sum            'C H As F5 N'
_chemical_formula_weight         196.95
_chemical_name_common            AsF5HCN
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2018-10-02 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4973(15)
_cell_length_b                   5.4973(15)
_cell_length_c                   16.475(5)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4454
_cell_measurement_theta_min      2.4726
_cell_volume                     497.9(2)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_structure_refinement  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12048
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.232
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_refine_diff_density_min         -0.472
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         762
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.5235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                673
_reflns_number_total             762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           HCNAsF5
_cod_depositor_comments
'Adding full bibliography for 7048050--7048060.cif.'
_cod_original_cell_volume        497.9(3)
_cod_database_code               7048052
_shelx_res_checksum              78754