#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/19/2101915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101915
loop_
_publ_author_name
'Lloyd, M. A.'
'Brock, C. P.'
_publ_section_title
;
 [MPh₄][BPh₄], M = P, As and Sb
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768197005077
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C24 H20 As+), (C24H20B-)'
_chemical_formula_sum            'C48 H40 As B'
_chemical_formula_weight         702.58
_chemical_name_systematic
;
tetraphenylarsonium tetraphenylborate
;
_chemical_temperature_decomposition 533(5)
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.936(4)
_cell_length_b                   15.936(4)
_cell_length_c                   14.062(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      12.2
_cell_volume                     3571.1(14)
_computing_cell_refinement       'CAD4 (ENRAF-Nonius, 1989)'
_computing_data_collection       'CAD4 (ENRAF-Nonius, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'ENRAF-Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2277
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        <0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on 13 psi scans'
_exptl_crystal_colour            'initially colorless (see text)'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
See Fig. 1
;
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details '0.42(3) (Flack, 1977)'
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.112
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          1842
_reflns_number_total             2267
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0521.cif
_cod_data_source_block           AsPh8B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'd. 260(5)_C'. The value 'd. 260(5)_C' was changed to '533(5)' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'd. 260(5)_C'. The value 'd. 260(5)_C' was changed to '533(5)' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] 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^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3571.6(8)
_cod_database_code               2101915
_cod_database_fobs_code          2101915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
As1 0.0000 0.0000 0.0000 0.0478(2) Uani d S 1 As
C1 0.0750(3) 0.0611(3) 0.0782(4) 0.050(2) Uani d G 1 C
C2 0.0944(4) 0.1448(3) 0.0613(4) 0.051(2) Uani d G 1 C
C3 0.1526(4) 0.1857(3) 0.1185(4) 0.064(2) Uani d G 1 C
C4 0.1914(4) 0.1429(4) 0.1925(4) 0.067(2) Uani d G 1 C
C5 0.1720(4) 0.0592(4) 0.2094(4) 0.070(3) Uani d G 1 C
C6 0.1138(4) 0.0183(3) 0.1523(5) 0.056(2) Uani d G 1 C
As2 0.0000 0.5000 0.2500 0.0478(2) Uani d S 1 As
C7 0.0744(4) 0.4407(4) 0.3306(4) 0.054(3) Uani d G 1 C
C8 0.0885(4) 0.3558(4) 0.3143(4) 0.062(2) Uani d G 1 C
C9 0.1437(4) 0.3115(3) 0.3722(5) 0.068(2) Uani d G 1 C
C10 0.1846(3) 0.3520(4) 0.4464(5) 0.068(3) Uani d G 1 C
C11 0.1705(4) 0.4369(4) 0.4627(4) 0.065(2) Uani d G 1 C
C12 0.1154(4) 0.4812(3) 0.4048(5) 0.055(2) Uani d G 1 C
B1 0.0000 0.0000 0.5000 0.0398(9) Uani d S 1 B
C13 0.0684(3) 0.0518(3) 0.5710(4) 0.043(2) Uani d G 1 C
C14 0.0810(4) 0.1380(3) 0.5669(4) 0.054(2) Uani d G 1 C
C15 0.1357(3) 0.1765(3) 0.6303(4) 0.066(2) Uani d G 1 C
C16 0.1778(3) 0.1288(4) 0.6979(4) 0.065(2) Uani d G 1 C
C17 0.1652(3) 0.0425(4) 0.7021(4) 0.064(2) Uani d G 1 C
C18 0.1105(3) 0.0040(3) 0.6386(5) 0.055(2) Uani d G 1 C
B2 0.0000 0.5000 0.7500 0.0398(9) Uani d S 1 B
C19 0.0659(3) 0.4478(3) 0.8232(5) 0.046(2) Uani d G 1 C
C20 0.0792(3) 0.3621(3) 0.8125(4) 0.054(2) Uani d G 1 C
C21 0.1365(3) 0.3209(2) 0.8706(5) 0.065(2) Uani d G 1 C
C22 0.1805(3) 0.3654(3) 0.9394(4) 0.065(2) Uani d G 1 C
C23 0.1673(3) 0.4511(3) 0.9502(4) 0.061(2) Uani d G 1 C
C24 0.1100(4) 0.4923(2) 0.8921(5) 0.058(2) Uani d G 1 C
H2 0.0684(5) 0.1735(5) 0.0118(5) 0.061 Uiso calc R 1 H
H3 0.1656(5) 0.2418(3) 0.1072(6) 0.077 Uiso calc R 1 H
H4 0.2304(5) 0.1703(5) 0.2308(6) 0.080 Uiso calc R 1 H
H5 0.1980(5) 0.0306(5) 0.2590(5) 0.084 Uiso calc R 1 H
H6 0.1008(5) -0.0377(3) 0.1636(7) 0.067 Uiso calc R 1 H
H8 0.0611(6) 0.3286(5) 0.2647(6) 0.074 Uiso calc R 1 H
H9 0.1531(6) 0.2547(3) 0.3613(7) 0.082 Uiso calc R 1 H
H10 0.2215(5) 0.3224(5) 0.4851(6) 0.082 Uiso calc R 1 H
H11 0.1980(5) 0.4641(5) 0.5123(5) 0.078 Uiso calc R 1 H
H12 0.1060(6) 0.5380(3) 0.4157(6) 0.066 Uiso calc R 1 H
H14 0.0528(5) 0.1700(4) 0.5217(5) 0.065 Uiso calc R 1 H
H15 0.1441(5) 0.2342(3) 0.6276(6) 0.080 Uiso calc R 1 H
H16 0.2144(5) 0.1545(5) 0.7404(6) 0.078 Uiso calc R 1 H
H17 0.1933(5) 0.0106(5) 0.7473(5) 0.077 Uiso calc R 1 H
H18 0.1020(5) -0.0536(3) 0.6414(6) 0.066 Uiso calc R 1 H
H20 0.0498(5) 0.3323(4) 0.7664(5) 0.065 Uiso calc R 1 H
H21 0.1454(5) 0.2636(3) 0.8634(6) 0.078 Uiso calc R 1 H
H22 0.2189(5) 0.3378(5) 0.9783(6) 0.078 Uiso calc R 1 H
H23 0.1967(5) 0.4808(5) 0.9962(6) 0.073 Uiso calc R 1 H
H24 0.1011(5) 0.5496(3) 0.8993(7) 0.070 Uiso calc R 1 H
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 As1 C1 2 109.0(4) yes
C1 As1 C1 3 109.7(2) yes
C2 C1 As1 . 122.3(3) yes
C4 C1 As1 . 176.7(4) yes
C7 As2 C7 2_565 106.5(4) yes
C7 As2 C7 8 111.0(2) yes
C8 C7 As2 . 119.3(4) yes
C10 C7 As2 . 179.1(4) yes
C13 B1 C13 2 107.7(4) yes
C13 B1 C13 3_556 110.4(2) yes
C14 C13 B1 . 123.4(3) yes
B1 C13 C16 . 175.9(4) yes
C19 B2 C19 2_565 105.0(5) yes
C19 B2 C19 7_456 111.8(2) yes
C20 C19 B2 . 120.8(3) yes
C22 C19 B2 . 177.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
As1 C1 1.894(4) yes
As2 C7 1.894(5) yes
B1 C13 1.693(4) yes
B2 C19 1.690(4) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
As1 As1 C1 C2 1_556 -134.4(4) no
As1 As1 C1 C3 1_556 -137.4(9) no
As1 As1 C1 C5 1_556 50.8(6) no
As1 As1 C1 C6 1_556 48.3(3) no
As2 As2 C7 C8 1_556 130.9(4) no
As2 As2 C7 C9 1_556 131.5(8) no
As2 As2 C7 C11 1_556 -50.5(7) no
As2 As2 C7 C12 1_556 -49.8(3) no
B1 B1 C13 C14 1_556 -122.9(4) no
B1 B1 C13 C15 1_556 -119.9(9) no
B1 B1 C13 C17 1_556 52.2(6) no
B1 B1 C13 C18 1_556 54.4(3) no
B2 B2 C19 C20 1_556 128.1(4) no
B2 B2 C19 C21 1_556 131.1(9) no
B2 B2 C19 C23 1_556 -57.5(7) no
B2 B2 C19 C24 1_556 -54.7(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14858933
