#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339987.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_4339987
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         'O10 Se4, 2(C4 H8 O2)'
_chemical_formula_sum            'C8 H16 O14 Se4'
_chemical_formula_weight         652.05
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.03(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.380(1)
_cell_length_b                   8.981(1)
_cell_length_c                   12.025(2)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.836
_cell_volume                     900.0(2)
_computing_cell_refinement       'Version 1.171.35.19 CrysAlis171'
_computing_data_collection       '1.170.27 CrysAlis170'
_computing_data_reduction        'Version 1.171.35.19 CrysAlis171'
_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 0.973
_diffrn_measured_fraction_theta_max 0.974
_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  0.1068
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4379
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    8.222
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2009/1, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0544
_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)+(0.0107P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                960
_reflns_number_total             1584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500137z_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4339987--4339996.cif.
;
_cod_database_code               4339987
#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   0.559
_shelx_estimated_absorpt_t_max   0.684
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Se1 Se 0.05716(11) 0.75147(12) 0.55841(9) 0.0162(3) Uani 1 1 d . .
Se2 Se 0.17457(11) 0.41806(11) 0.63227(9) 0.0147(3) Uani 1 1 d . .
O1 O 0.0129(7) 0.6925(7) 0.4239(6) 0.0210(17) Uani 1 1 d . .
O2 O 0.0503(6) 0.5925(7) 0.6398(5) 0.0149(15) Uani 1 1 d . .
O3 O -0.0799(7) 0.8550(7) 0.5979(6) 0.0227(18) Uani 1 1 d . .
O4 O 0.2372(7) 0.8124(7) 0.5643(6) 0.0242(19) Uani 1 1 d . .
O5 O 0.2597(6) 0.4427(7) 0.5224(5) 0.0142(16) Uani 1 1 d . .
O6 O 0.5928(7) 0.4651(7) 0.2637(6) 0.0212(18) Uani 1 1 d . .
O7 O 0.3265(7) 0.3080(7) 0.1615(6) 0.0222(18) Uani 1 1 d . .
C1 C 0.4709(10) 0.4058(12) 0.3283(8) 0.024(3) Uani 1 1 d . .
H1A H 0.4615 0.4696 0.3944 0.029 Uiso 1 1 calc R U
H1B H 0.5015 0.3044 0.3549 0.029 Uiso 1 1 calc R U
C2 C 0.3132(10) 0.4003(11) 0.2572(8) 0.017(2) Uani 1 1 d . .
H2A H 0.2297 0.3599 0.3013 0.020 Uiso 1 1 calc R U
H2B H 0.2809 0.5022 0.2326 0.020 Uiso 1 1 calc R U
C3 C 0.4493(10) 0.3649(10) 0.0975(8) 0.016(3) Uani 1 1 d . .
H3A H 0.4188 0.4655 0.0690 0.019 Uiso 1 1 calc R U
H3B H 0.4595 0.2992 0.0326 0.019 Uiso 1 1 calc R U
C4 C 0.6072(11) 0.3728(10) 0.1689(9) 0.021(3) Uani 1 1 d . .
H4A H 0.6409 0.2716 0.1940 0.025 Uiso 1 1 calc R U
H4B H 0.6902 0.4139 0.1247 0.025 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 '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
O3 Se1 O4 119.7(3) . .
O3 Se1 O1 111.9(3) . .
O4 Se1 O1 104.9(3) . .
O3 Se1 O2 104.2(3) . .
O4 Se1 O2 110.1(3) . .
O1 Se1 O2 105.2(3) . .
O5 Se2 O2 102.9(3) . .
O5 Se2 O1 101.7(3) . 3_566
O2 Se2 O1 90.6(3) . 3_566
O5 Se2 O7 87.8(3) . 4_566
O2 Se2 O7 168.6(3) . 4_566
O1 Se2 O7 90.9(2) 3_566 4_566
O5 Se2 O6 87.8(3) . 3_666
O2 Se2 O6 91.9(2) . 3_666
O1 Se2 O6 169.3(3) 3_566 3_666
O7 Se2 O6 84.6(2) 4_566 3_666
Se1 O1 Se2 125.6(4) . 3_566
Se1 O2 Se2 127.2(3) . .
C4 O6 C1 109.8(7) . .
C2 O7 C3 110.1(7) . .
O6 C1 C2 109.6(8) . .
O7 C2 C1 109.8(7) . .
O7 C3 C4 110.3(8) . .
O6 C4 C3 109.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O3 1.588(6) .
Se1 O4 1.600(6) .
Se1 O1 1.705(7) .
Se1 O2 1.735(6) .
Se2 O5 1.582(6) .
Se2 O2 1.888(6) .
Se2 O1 1.921(6) 3_566
Se2 O7 2.403(6) 4_566
Se2 O6 2.440(6) 3_666
O1 Se2 1.921(6) 3_566
O6 C4 1.424(11) .
O6 C1 1.449(10) .
O7 C2 1.432(10) .
O7 C3 1.442(10) .
C1 C2 1.497(11) .
C3 C4 1.502(12) .
