#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207454.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_2207454
loop_
_publ_author_name
'Tobias van Almsick'
'William S. Sheldrick'
_publ_section_title
;
 Caesium dimethyldiselenidoarsenate(V)
;
_journal_coeditor_code           BT6780
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2661
_journal_page_last               m2663
_journal_paper_doi               10.1107/S1600536805037669
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'Cs +, C2 H6 As Se2 -'
_chemical_formula_sum            'C2 H6 As Cs Se2'
_chemical_formula_weight         395.82
_chemical_name_common            'not relevant'
_chemical_name_systematic
;
Caesium dimethyldiselenidoarsenate(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.858(2)
_cell_length_b                   10.027(2)
_cell_length_c                   9.787(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      14.884
_cell_measurement_theta_min      6.121
_cell_volume                     870.1(4)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            807
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.296
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL-Plus; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.066P)²+8.7148P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                574
_reflns_number_total             759
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6780.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not relevant' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_chemical_melting_point' value 'not relevant' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        870.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207454
_cod_database_fobs_code          2207454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cs 0.5000 0.38863(11) 0.2500 0.0507(4) Uani d S 1 Cs
As 0.5000 0.82632(16) 0.2500 0.0443(5) Uani d S 1 As
Se 0.36573(16) 0.70919(13) 0.34653(16) 0.0514(4) Uani d . 1 Se
C 0.364(2) 0.9413(17) 0.0924(19) 0.084(6) Uani d . 1 C
H1 0.3011 0.9882 0.1288 0.126 Uiso calc R 1 H
H2 0.3016 0.8887 0.0054 0.126 Uiso calc R 1 H
H3 0.4205 1.0043 0.0644 0.126 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs 0.0502(7) 0.0507(6) 0.0482(7) 0.000 0.0188(5) 0.000
As 0.0524(11) 0.0365(9) 0.0520(11) 0.000 0.0301(9) 0.000
Se 0.0509(8) 0.0529(7) 0.0568(8) -0.0006(7) 0.0294(6) 0.0079(6)
C 0.106(13) 0.085(11) 0.086(12) 0.051(10) 0.064(11) 0.050(10)
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se Cs Se 6_565 5_666 149.31(5) ?
Se Cs Se 6_565 . 119.61(4) ?
Se Cs Se 5_666 . 87.67(3) ?
Se Cs Se 6_565 2_655 87.67(3) ?
Se Cs Se 5_666 2_655 119.61(4) ?
Se Cs Se . 2_655 62.05(4) ?
Se Cs Se 6_565 4_545 75.47(4) ?
Se Cs Se 5_666 4_545 89.87(4) ?
Se Cs Se . 4_545 93.91(2) ?
Se Cs Se 2_655 4_545 138.73(5) ?
Se Cs Se 6_565 3_545 89.87(4) ?
Se Cs Se 5_666 3_545 75.47(4) ?
Se Cs Se . 3_545 138.73(5) ?
Se Cs Se 2_655 3_545 93.91(2) ?
Se Cs Se 4_545 3_545 122.85(5) ?
C As C 2_655 . 106.4(12) yes
C As Se 2_655 . 107.9(5) yes
C As Se . . 108.4(5) yes
C As Se 2_655 2_655 108.4(5) yes
C As Se . 2_655 107.9(5) yes
Se As Se . 2_655 117.45(10) yes
As Se Cs . 5_666 125.50(6) ?
As Se Cs . . 90.25(5) ?
Cs Se Cs 5_666 . 92.33(3) ?
As Se Cs . 3_455 108.56(6) ?
Cs Se Cs 5_666 3_455 104.53(4) ?
Cs Se Cs . 3_455 138.73(5) ?
As C H1 . . 109.5 ?
As C H2 . . 109.5 ?
H1 C H2 . . 109.5 ?
As C H3 . . 109.5 ?
H1 C H3 . . 109.5 ?
H2 C H3 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs Se 6_565 3.7063(17) yes
Cs Se 5_666 3.7063(17) yes
Cs Se . 3.7509(18) yes
Cs Se 2_655 3.7509(18) yes
Cs Se 4_545 3.7617(17) yes
Cs Se 3_545 3.7617(17) yes
As C 2_655 1.924(14) yes
As C . 1.924(14) yes
As Se . 2.2621(15) yes
As Se 2_655 2.2621(15) yes
C H1 . 0.9600 ?
C H2 . 0.9600 ?
C H3 . 0.9600 ?
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_site_symmetry_4
_geom_torsion
C As Se Cs 2_655 5_666 -29.7(6)
C As Se Cs . 5_666 -144.5(6)
Se As Se Cs 2_655 5_666 93.04(6)
C As Se Cs 2_655 . -122.7(6)
C As Se Cs . . 122.5(6)
Se As Se Cs 2_655 . 0.0
C As Se Cs 2_655 3_455 94.7(6)
C As Se Cs . 3_455 -20.1(6)
Se As Se Cs 2_655 3_455 -142.59(6)
Se Cs Se As 6_565 . -69.25(6)
Se Cs Se As 5_666 . 125.55(6)
Se Cs Se As 2_655 . 0.0
Se Cs Se As 4_545 . -144.75(6)
Se Cs Se As 3_545 . 60.82(8)
Se Cs Se Cs 6_565 5_666 165.21(3)
Se Cs Se Cs 5_666 5_666 0.0
Se Cs Se Cs 2_655 5_666 -125.55(6)
Se Cs Se Cs 4_545 5_666 89.71(4)
Se Cs Se Cs 3_545 5_666 -64.73(7)
Se Cs Se Cs 6_565 3_455 49.94(8)
Se Cs Se Cs 5_666 3_455 -115.27(7)
Se Cs Se Cs 2_655 3_455 119.18(8)
Se Cs Se Cs 4_545 3_455 -25.56(5)
Se Cs Se Cs 3_545 3_455 180.0
