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_7048060
_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         'C8 H10 As2 F10 N2'
_chemical_formula_sum            'C8 H10 As2 F10 N2'
_chemical_formula_weight         474.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.370(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.227(5)
_cell_length_b                   8.481(7)
_cell_length_c                   8.215(7)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2330
_cell_measurement_theta_min      2.5497
_cell_volume                     358.2(5)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (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 0.970
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0136P)^2^+0.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1025
_reflns_number_total             1148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03970d2.cif
_cod_data_source_block           TS383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048050--7048060.cif.
;
_cod_database_code               7048060
_shelx_res_checksum              61284