Structural study of the cyclic chlorosiloxanes and chlorosilathianes †
Maclagan, Robert G. A. R.; NieuwenhuyzenCuthbert J.Wilkins, Mark; Williamson, Bryce E.; Journal of the Chemical Society, Dalton Transactions  (1998) 2697–; doi:10.1039/a802753f

data_7028092
_publ_section_title
;
 Structural study of the cyclic chlorosiloxanes and
 chlorosilathianes&#x200A;&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2697
_journal_paper_doi               10.1039/a802753f
_journal_year                    1998
_chemical_formula_sum            'Cl6 O3 Si3'
_chemical_formula_weight         344.97
_space_group_IT_number           2
_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                77.77(5)
_cell_angle_beta                 77.58(3)
_cell_angle_gamma                72.93(4)
_cell_formula_units_Z            2
_cell_length_a                   6.388(2)
_cell_length_b                   8.646(5)
_cell_length_c                   11.155(4)
_cell_measurement_temperature    130(2)
_cell_volume                     567.8(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2156
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.795
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             336
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          1.01
_exptl_crystal_size_min          0.68
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0937
_refine_ls_wR_factor_obs         0.0897
_reflns_number_observed          1836
_reflns_number_total             1962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f802753sup1.cif
_cod_data_source_block           trim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5715P] 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^)+(0.0575P)^2^+0.5715P] 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        567.8(4)
_cod_database_code               7028092