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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321852.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_4321852
loop_
_publ_author_name
'Gerd Becker'
'Winfried Golla'
'Joseph Grobe'
'Karl Wilhelm Klinkhammer'
'Duc Le Van'
'Andreas H. Maulitz'
'Otto Mundt'
'Heinz Oberhammer'
'Martin Sachs'
_publ_section_title
;
 Element-Element Bonds. IX.1 Structures of
 Tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and
 Theoretical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1107
_journal_paper_doi               10.1021/ic981218d
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'synthesized by J. Grobe and W. Golla'
_chemical_formula_moiety         'C4 As2 F12'
_chemical_formula_structural     '(C F3)4 As2'
_chemical_formula_sum            'C4 As2 F12'
_chemical_formula_weight         425.88
_chemical_melting_point          221
_chemical_name_common
; 
tetrakis(trifluoromethyl)diarsane
;
_chemical_name_systematic
; 
tetrakis(trifluoromethyl)diarsane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record             '98-07-21 updated by O. Mundt'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.695(3)
_cell_length_b                   7.500(3)
_cell_length_c                   9.607(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    173(3)
_cell_measurement_theta_max      35.8
_cell_measurement_theta_min      30.3
_cell_volume                     534.9(3)
_computing_cell_refinement       'P3 (Siemens, 1990)'
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL Plus (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(3)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1372
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             396
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       7824.4360(2252386)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.591
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0704P)²+0.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1150
_refine_ls_wR_factor_obs         0.1117
_reflns_number_observed          1102
_reflns_number_total             1288
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981218d_2.cif
_cod_data_source_block           Tetrakis(trifluoromethyl)diarsane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.1086P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.1086P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As 0.0543(5) 0.0451(6) 0.0458(5) 0.0044(2) 0.0203(4) -0.0015(2)
C1 0.054(3) 0.065(4) 0.064(4) -0.007(3) 0.011(3) -0.009(3)
F11 0.100(3) 0.105(4) 0.058(2) -0.019(2) 0.023(2) -0.028(3)
F12 0.058(2) 0.094(3) 0.099(4) -0.008(3) 0.009(2) 0.000(2)
F13 0.085(3) 0.058(2) 0.107(4) -0.014(2) 0.022(3) -0.019(2)
C2 0.060(3) 0.061(3) 0.061(3) 0.005(3) 0.030(3) 0.008(3)
F21 0.117(4) 0.070(3) 0.066(2) 0.023(2) 0.039(2) 0.024(2)
F22 0.072(3) 0.070(3) 0.104(3) 0.011(2) 0.038(2) 0.018(2)
F23 0.094(3) 0.045(2) 0.092(3) -0.007(2) 0.032(2) -0.008(2)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
As As 0.36359(8) -0.00105(6) 0.04416(6) 0.0471(4) Uani 1 d . .
C1 C 0.2065(8) -0.1136(9) -0.1361(7) 0.062(2) Uani 1 d . .
F11 F 0.2627(7) -0.0985(8) -0.2538(5) 0.0871(15) Uani 1 d . .
F12 F 0.0414(7) -0.0478(9) -0.1630(7) 0.0858(14) Uani 1 d . .
F13 F 0.1926(7) -0.2869(6) -0.1129(6) 0.0840(14) Uani 1 d . .
C2 C 0.3019(9) 0.2501(9) -0.0232(7) 0.0578(14) Uani 1 d . .
F21 F 0.3106(7) 0.2857(6) -0.1566(5) 0.0814(14) Uani 1 d . .
F22 F 0.1373(6) 0.2940(7) -0.0171(6) 0.0791(13) Uani 1 d . .
F23 F 0.4147(7) 0.3596(5) 0.0639(5) 0.0758(12) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C2 As C1 94.5(3) . . ?
C2 As As 91.9(2) . 3_655 ?
C1 As As 94.6(2) . 3_655 ?
F11 C1 F12 108.4(6) . . ?
F11 C1 F13 106.7(6) . . ?
F12 C1 F13 106.4(6) . . ?
F11 C1 As 116.3(4) . . ?
F12 C1 As 109.8(5) . . ?
F13 C1 As 108.8(5) . . ?
F23 C2 F22 107.1(6) . . ?
F23 C2 F21 107.1(6) . . ?
F22 C2 F21 106.5(6) . . ?
F23 C2 As 108.6(5) . . ?
F22 C2 As 111.5(5) . . ?
F21 C2 As 115.6(4) . . ?
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
As C2 2.008(7) . ?
As C1 2.018(6) . ?
As As 2.4626(14) 3_655 ?
C1 F11 1.318(8) . ?
C1 F12 1.323(8) . ?
C1 F13 1.328(8) . ?
C2 F23 1.321(8) . ?
C2 F22 1.324(8) . ?
C2 F21 1.328(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 As C1 F11 71.2(6) . . . . ?
As As C1 F11 -21.1(5) 3_655 . . . ?
C2 As C1 F12 -52.4(6) . . . . ?
As As C1 F12 -144.7(5) 3_655 . . . ?
C2 As C1 F13 -168.4(5) . . . . ?
As As C1 F13 99.3(5) 3_655 . . . ?
C1 As C2 F23 -167.9(4) . . . . ?
As As C2 F23 -73.2(4) 3_655 . . . ?
C1 As C2 F22 74.3(5) . . . . ?
As As C2 F22 169.0(5) 3_655 . . . ?
C1 As C2 F21 -47.5(6) . . . . ?
As As C2 F21 47.2(5) 3_655 . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 136192
