(3a<i>R</i>,8a<i>R</i>)-2,2,6,6-Tetramethyl-4,4,8,8-tetraphenyltetrahydro-1,3-dioxolo[4,5-<i>e</i>][1,3,2]dioxasilepine
Hijji, Yousef M.; Hudrlik, Paul F.; Hudrlik, Anne M.; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 65 (2009) o135–; doi:10.1107/S160053680804227X

data_2220525
_publ_section_title
(3a<i>R</i>,8a<i>R</i>)-2,2,6,6-Tetramethyl-4,4,8,8-tetraphenyltetrahydro-1,3-dioxolo[4,5-<i>e</i>][1,3,2]dioxasilepine
_journal_coeditor_code           HG2455
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o135
_journal_paper_doi               10.1107/S160053680804227X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C33 H34 O4 Si'
_chemical_formula_moiety         'C33 H34 O4 Si'
_chemical_formula_sum            'C33 H34 O4 Si'
_chemical_formula_weight         522.69
_chemical_name_systematic
;
(3aR,8aR)-2,2,6,6-Tetramethyl-4,4,8,8-tetraphenyltetrahydro-1,3-
dioxolo[4,5-<i>e</i>][1,3,2]dioxasilepine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.008(2)
_cell_length_b                   17.081(3)
_cell_length_c                   17.271(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.53
_cell_measurement_theta_min      4.24
_cell_volume                     2952.4(9)
_computing_cell_refinement       'XSCANS (Siemens, 2000)'
_computing_data_collection       'XSCANS (Siemens, 2000)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Siemans P2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SHELXL97; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1693
_reflns_number_total             2819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2455.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220525
_cod_database_fobs_code          2220525