Structure of cyclo-1,1',4,4'-bis(1,1,3,3-tetramethyl-1,3-disiloxanediyl)dibenzene
Abboud, K. A.; Smith, Jnr, D. W.; Wagener, K. B.; Acta Crystallographica Section C 49 (1993) 1845–1848; doi:10.1107/S0108270193002331

data_2001328
_publ_section_title
;
 Structure of
 cyclo-1,1',4,4'-bis(1,1,3,3-tetramethyl-1,3-disiloxanediyl)dibenzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1845
_journal_page_last               1848
_journal_paper_doi               10.1107/S0108270193002331
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H32 O2 Si4'
_chemical_formula_weight         416.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms and Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                77.790(10)
_cell_angle_beta                 87.140(10)
_cell_angle_gamma                69.020(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6160(10)
_cell_length_b                   8.6610(10)
_cell_length_c                   11.6930(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     611.21(14)
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3102
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2041
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0655
_reflns_number_observed          2041
_reflns_number_total             2837
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            st1046.cif
_cod_data_source_block           st1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + 0.0004F]^2^' 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^F +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        611.20(10)
_cod_database_code               2001328