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_7028093
_publ_section_title
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 Structural study of the cyclic chlorosiloxanes and
 chlorosilathianes&#x200A;&#x2020;
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_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            'Cl2 O Si'
_chemical_formula_weight         114.99
_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                77.43(2)
_cell_angle_beta                 81.18(2)
_cell_angle_gamma                72.680(10)
_cell_formula_units_Z            4
_cell_length_a                   5.9820(10)
_cell_length_b                   8.088(2)
_cell_length_c                   8.156(2)
_cell_measurement_temperature    130(2)
_cell_volume                     366.02(15)
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1506
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.856
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             224
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.222
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_obs          0.0254
_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^)+(0.0325P)^2^+0.3770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_obs         0.0693
_reflns_number_observed          1305
_reflns_number_total             1346
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f802753sup1.cif
_cod_data_source_block           tetr
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.3770P] 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^)+(0.0325P)^2^+0.3770P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        366.02(14)
_cod_database_code               7028093