#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/80/7028038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7028038
loop_
_publ_author_name
'Bezougli, Izoldi K.'
'Bashall, Alan'
'McPartlin, Mary'
'Mingos, D. Michael P.'
_publ_section_title
;
 Insertion of CS2 into the Group 2 metal--alkoxide bonds of [{M(OR)2}n]
 (M = Mg, Ca, Sr or Ba; R = Et or
 Pri ); crystal structures of [Ca(S2COPri)2(PriOH)3]·2PriOH
 and [{Ba(S2COEt)2}∞ ]
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2671
_journal_paper_doi               10.1039/a802681e
_journal_year                    1998
_chemical_formula_sum            'C6 H10 Ba O2 S4'
_chemical_formula_weight         379.72
_chemical_name_systematic
; 
 ? 
;
_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_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                 108.885(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2864(11)
_cell_length_b                   11.3404(14)
_cell_length_c                   10.8724(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1200.0(3)
_computing_cell_refinement       'Siemens XSCAN'
_computing_data_collection       'Siemens XSCAN'
_computing_data_reduction        'Siemens XSCAN'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2766
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.28mm
_exptl_crystal_size_mid          0.28mm
_exptl_crystal_size_min          0.12mm
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+0.3023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                1882
_reflns_number_total             2115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            e802681sup1.cif
_cod_data_source_block           sz288
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-12-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H20 Ba2 O4 S8'
_cod_original_formula_weight         759.44
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1200.0(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028038
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.38332(2) 0.354767(16) 0.116936(17) 0.01910(8) Uani 1 1 d .
S11 S 0.31202(9) 0.16560(8) -0.11489(8) 0.0247(2) Uani 1 1 d .
S12 S 0.09665(9) 0.23548(9) -0.36175(8) 0.0324(2) Uani 1 1 d .
O14 O 0.1566(2) 0.3449(2) -0.1346(2) 0.0244(5) Uani 1 1 d .
C13 C 0.1822(3) 0.2547(3) -0.2046(3) 0.0215(7) Uani 1 1 d .
C15 C 0.0431(4) 0.4267(3) -0.1946(3) 0.0292(8) Uani 1 1 d .
H15A H 0.0345 0.4378 -0.2853 0.035 Uiso 1 1 calc R
H15B H 0.0633 0.5027 -0.1516 0.035 Uiso 1 1 calc R
C16 C -0.0906(4) 0.3808(4) -0.1848(4) 0.0370(9) Uani 1 1 d .
H16A H -0.1627 0.4359 -0.2247 0.055 Uiso 1 1 calc R
H16B H -0.0827 0.3710 -0.0949 0.055 Uiso 1 1 calc R
H16C H -0.1115 0.3062 -0.2285 0.055 Uiso 1 1 calc R
S21 S 0.50805(10) 0.10329(7) 0.24112(8) 0.0301(2) Uani 1 1 d .
S22 S 0.66147(9) 0.11323(8) 0.52609(8) 0.02332(19) Uani 1 1 d .
O24 O 0.6238(3) 0.2882(2) 0.3553(2) 0.0280(6) Uani 1 1 d .
C23 C 0.6010(3) 0.1757(3) 0.3772(3) 0.0208(7) Uani 1 1 d .
C25 C 0.7020(5) 0.3665(4) 0.4601(4) 0.0425(11) Uani 1 1 d .
H25A H 0.7504 0.3206 0.5364 0.051 Uiso 1 1 calc R
H25B H 0.6402 0.4203 0.4830 0.051 Uiso 1 1 calc R
C26 C 0.8015(4) 0.4339(4) 0.4150(4) 0.0391(9) Uani 1 1 d .
H26A H 0.8535 0.4857 0.4830 0.059 Uiso 1 1 calc R
H26B H 0.7527 0.4795 0.3398 0.059 Uiso 1 1 calc R
H26C H 0.8626 0.3802 0.3930 0.059 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
O14 Ba1 O24 162.88(6) . .
O14 Ba1 S12 65.59(5) . 4_566
O24 Ba1 S12 111.92(5) . 4_566
O14 Ba1 S11 48.63(5) . .
O24 Ba1 S11 114.79(5) . .
S12 Ba1 S11 82.03(2) 4_566 .
O14 Ba1 S21 121.33(5) . 2_655
O24 Ba1 S21 75.50(5) . 2_655
S12 Ba1 S21 115.37(3) 4_566 2_655
S11 Ba1 S21 155.97(2) . 2_655
O14 Ba1 S11 119.20(5) . 4_566
O24 Ba1 S11 64.78(5) . 4_566
S12 Ba1 S11 55.19(2) 4_566 4_566
S11 Ba1 S11 126.803(19) . 4_566
S21 Ba1 S11 77.08(2) 2_655 4_566
O14 Ba1 S21 116.00(5) . .
O24 Ba1 S21 47.39(5) . .
S12 Ba1 S21 86.45(3) 4_566 .
S11 Ba1 S21 72.40(2) . .
S21 Ba1 S21 122.658(10) 2_655 .
S11 Ba1 S21 74.71(2) 4_566 .
O14 Ba1 S22 69.45(5) . 2_655
O24 Ba1 S22 125.19(5) . 2_655
S12 Ba1 S22 109.20(2) 4_566 2_655
S11 Ba1 S22 105.29(2) . 2_655
S21 Ba1 S22 54.64(2) 2_655 2_655
S11 Ba1 S22 116.93(2) 4_566 2_655
S21 Ba1 S22 163.91(3) . 2_655
O14 Ba1 S22 103.00(5) . 4_565
O24 Ba1 S22 74.94(5) . 4_565
S12 Ba1 S22 162.80(2) 4_566 4_565
S11 Ba1 S22 80.79(2) . 4_565
S21 Ba1 S22 81.34(2) 2_655 4_565
S11 Ba1 S22 137.80(2) 4_566 4_565
S21 Ba1 S22 87.55(3) . 4_565
S22 Ba1 S22 76.39(2) 2_655 4_565
C13 S11 Ba1 89.45(11) . .
C13 S11 Ba1 83.74(10) . 4_565
Ba1 S11 Ba1 133.98(3) . 4_565
C13 S12 Ba1 85.57(12) . 4_565
C13 O14 C15 120.0(3) . .
C13 O14 Ba1 108.03(19) . .
C15 O14 Ba1 131.32(19) . .
O14 C13 S12 122.9(3) . .
O14 C13 S11 112.7(2) . .
S12 C13 S11 124.4(2) . .
O14 C15 C16 111.3(3) . .
C23 S21 Ba1 89.73(12) . 2_645
C23 S21 Ba1 88.44(12) . .
Ba1 S21 Ba1 174.79(4) 2_645 .
C23 S22 Ba1 88.20(12) . 2_645
C23 S22 Ba1 98.82(11) . 4_566
Ba1 S22 Ba1 103.61(2) 2_645 4_566
C23 O24 C25 121.8(3) . .
C23 O24 Ba1 104.37(19) . .
C25 O24 Ba1 127.1(2) . .
O24 C23 S22 122.7(2) . .
O24 C23 S21 113.0(2) . .
S22 C23 S21 124.3(2) . .
O24 C25 C26 108.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O14 2.967(2) .
Ba1 O24 3.042(2) .
Ba1 S12 3.1997(10) 4_566
Ba1 S11 3.2088(9) .
Ba1 S21 3.2338(9) 2_655
Ba1 S11 3.2368(9) 4_566
Ba1 S21 3.2374(9) .
Ba1 S22 3.2799(9) 2_655
Ba1 S22 3.3351(9) 4_565
S11 C13 1.707(3) .
S11 Ba1 3.2368(9) 4_565
S12 C13 1.664(3) .
S12 Ba1 3.1997(10) 4_565
O14 C13 1.350(4) .
O14 C15 1.468(4) .
C15 C16 1.506(5) .
S21 C23 1.692(3) .
S21 Ba1 3.2338(9) 2_645
S22 C23 1.690(3) .
S22 Ba1 3.2799(9) 2_645
S22 Ba1 3.3351(9) 4_566
O24 C23 1.333(4) .
O24 C25 1.463(4) .
C25 C26 1.482(6) .
