Carbonyl sulfide insertion into Group 2 metal–isopropoxide bonds; synthesis and crystal structures of [Mg(OCSOPri)2(PriOH)4]· 2PriOH and [{Sr(OCSOPri)2(PriOH)2}n]
Bezougli, Izoldi K.; Bashall, Alan; McPartlin, Mary; Mingos, D. Michael P.; Journal of the Chemical Society, Dalton Transactions  (1998) 2665–; doi:10.1039/a802595i

data_7028171
_publ_section_title
;
 Carbonyl sulfide insertion into Group 2 metal--isopropoxide bonds;
 synthesis and crystal structures of [Mg(OCSOPri)2(PriOH)4]&#x00B7; 2PriOH
 and [{Sr(OCSOPri)2(PriOH)2}n]
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2665
_journal_paper_doi               10.1039/a802595i
_journal_year                    1998
_chemical_formula_sum            'C14 H30 O6 S2 Sr'
_chemical_formula_weight         446.12
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.283(3)
_cell_length_b                   15.544(5)
_cell_length_c                   15.769(6)
_cell_measurement_temperature    198(2)
_cell_volume                     4236(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       '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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1964
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        1.72
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.56mm
_exptl_crystal_size_mid          0.38mm
_exptl_crystal_size_min          0.36mm
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_obs          0.0338
_refine_ls_shift/esd_max         -2.818
_refine_ls_shift/esd_mean        0.275
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0765
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          1718
_reflns_number_total             1890
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            i802595sup1.cif
_cod_data_source_block           sx175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4236.3(23)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7028171