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_7028039
_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            'C23 H54 Ca O7 S4'
_chemical_formula_weight         610.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.33(2)
_cell_angle_beta                 103.74(2)
_cell_angle_gamma                112.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.611(2)
_cell_length_b                   12.741(3)
_cell_length_c                   16.012(3)
_cell_measurement_temperature    198(2)
_cell_volume                     1747.5(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        Siemens
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7325
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56mm
_exptl_crystal_size_mid          0.50mm
_exptl_crystal_size_min          0.48mm
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         -0.163
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_obs         0.0731
_reflns_number_observed          4433
_reflns_number_total             6123
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e802681sup1.cif
_cod_data_source_block           sy170
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi scan'
changed to 'psi-scan' 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 
;
_cod_original_cell_volume        1747.5(6)
_cod_original_sg_symbol_H-M      P1-
_cod_database_code               7028039