#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339994.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_4339994
loop_
_publ_author_name
'Richtera, Lukas'
'Jancik, Vojtech'
'Martínez-Otero, Diego'
'Pokluda, Ales'
'Zak, Zdirad'
'Taraba, Jan'
'Touzin, Jiri'
_publ_section_title
;
 Taming the Oxidative Power of SeO3 in 1,4-Dioxane, Isolation of Two New
 Isomers of Mixed-Valence Selenium Oxides, and Two Unprecedented Cyclic
 Esters of Selenic Acid.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6569
_journal_page_last               6577
_journal_paper_doi               10.1021/ic500137z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cl16 Se4'
_chemical_formula_sum            'Cl16 Se4'
_chemical_formula_weight         883.04
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.287(3)
_cell_length_b                   9.765(2)
_cell_length_c                   14.746(3)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      4.31
_cell_volume                     2089.4(9)
_computing_cell_refinement       '1.166 CrysAlis166'
_computing_data_collection       '1.166 CrysAlis166'
_computing_data_reduction        '1.166 CrysAlis166'
_computing_molecular_graphics    'Gretep and POV-Ray'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'KM4CCD/SAPPHIRE CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5402
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         4.310
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    9.053
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '11.08.00 CrysAlis166'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.680
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.00095(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0481
_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/[σ²(Fo²)+(0.0845P)²+14.4616P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1789
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500137z_si_002.cif
_cod_data_source_block           SeCl4
_cod_depositor_comments
'Adding full bibliography for 4339987--4339996.cif.'
_cod_database_code               4339994
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.093
_shelx_estimated_absorpt_t_max   0.265
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
Se1 Se -0.00258(4) 0.26802(5) 0.60969(4) 0.0052(2) Uani 1 1 d
Se2 Se 0.14082(4) -0.02604(5) 0.81817(4) 0.0061(2) Uani 1 1 d
Cl1 Cl -0.00082(9) -0.01237(15) 0.62498(10) 0.0075(3) Uani 1 1 d
Cl2 Cl 0.13234(10) 0.25424(15) 0.81548(11) 0.0085(4) Uani 1 1 d
Cl3 Cl 0.10633(11) 0.25524(14) 0.56509(11) 0.0109(4) Uani 1 1 d
Cl4 Cl -0.11530(11) 0.25633(15) 0.45839(11) 0.0118(4) Uani 1 1 d
Cl5 Cl -0.00136(11) 0.48993(15) 0.62350(12) 0.0128(4) Uani 1 1 d
Cl6 Cl 0.12935(12) -0.24945(16) 0.80935(13) 0.0167(4) Uani 1 1 d
Cl7 Cl 0.23884(11) -0.01248(17) 0.75691(12) 0.0155(4) Uani 1 1 d
Cl8 Cl 0.24090(11) -0.02163(16) 0.97801(12) 0.0144(4) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
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
Cl4 Se1 Cl3 96.50(7) . .
Cl4 Se1 Cl5 96.72(6) . .
Cl3 Se1 Cl5 96.45(6) . .
Cl4 Se1 Cl1 90.25(5) . .
Cl3 Se1 Cl1 89.31(5) . .
Cl5 Se1 Cl1 170.38(5) . .
Cl4 Se1 Cl2 87.98(6) . 2_556
Cl3 Se1 Cl2 172.25(5) . 2_556
Cl5 Se1 Cl2 89.28(5) . 2_556
Cl1 Se1 Cl2 84.33(4) . 2_556
Cl4 Se1 Cl2 171.95(5) . .
Cl3 Se1 Cl2 88.78(6) . .
Cl5 Se1 Cl2 88.70(5) . .
Cl1 Se1 Cl2 83.71(4) . .
Cl2 Se1 Cl2 86.13(5) 2_556 .
Cl7 Se2 Cl8 96.85(7) . .
Cl7 Se2 Cl6 95.47(7) . .
Cl8 Se2 Cl6 94.93(7) . .
Cl7 Se2 Cl1 89.74(6) . .
Cl8 Se2 Cl1 172.11(5) . .
Cl6 Se2 Cl1 88.73(6) . .
Cl7 Se2 Cl2 88.56(5) . .
Cl8 Se2 Cl2 90.23(5) . .
Cl6 Se2 Cl2 173.03(6) . .
Cl1 Se2 Cl2 85.59(5) . .
Cl7 Se2 Cl1 171.21(6) . 2_556
Cl8 Se2 Cl1 89.19(6) . 2_556
Cl6 Se2 Cl1 90.36(6) . 2_556
Cl1 Se2 Cl1 83.80(5) . 2_556
Cl2 Se2 Cl1 85.02(5) . 2_556
Se2 Cl1 Se1 96.12(5) . .
Se2 Cl2 Se1 94.16(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Cl4 2.1541(19) .
Se1 Cl3 2.1573(16) .
Se1 Cl5 2.1757(17) .
Se1 Cl1 2.7464(17) .
Se1 Cl2 2.7966(16) 2_556
Se1 Cl2 2.828(2) .
Se2 Cl7 2.1661(17) .
Se2 Cl8 2.1736(19) .
Se2 Cl6 2.1884(17) .
Se2 Cl1 2.736(2) .
Se2 Cl2 2.7398(17) .
Se2 Cl1 2.7669(16) 2_556
