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}∞]
Bezougli, Izoldi K.; Bashall, Alan; McPartlin, Mary; Mingos, D. Michael P.; Journal of the Chemical Society, Dalton Transactions  (1998) 2671–; doi:10.1039/a802681e

data_7028038
_publ_section_title
;
 Insertion of CS2 into the Group 2 metal--alkoxide bonds of [{M(OR)2}n]
 (M&#x2005;=&#x2005;Mg, Ca, Sr or Ba; R&#x2005;=&#x2005;Et or
 Pri&#x200A;); crystal structures of [Ca(S2COPri)2(PriOH)3]&#x00B7;2PriOH
 and [{Ba(S2COEt)2}\\infty ]
;
_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       '2\q/\w 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/[\s^2^(Fo^2^)+(0.0311P)^2^+0.3023P] where P=(Fo^2^+2Fc^2^)/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