An As~2~Si~3~O~6~ Cage Compound, 3,3,7,7,10,10-Hexaphenyl-2,4,6,8,9,11-hexaoxa-1,5-diarsa-3,7,10-trisilabicyclo[3.3.3]undecane
Ferguson, G.; O'Leary, B.; Spalding, T. R.; Acta Crystallographica Section C 51 (1995) 2312–2315; doi:10.1107/S0108270195006159

data_2004096
_publ_section_title
;An As~2~Si~3~O~6~ Cage Compound,
 3,3,7,7,10,10-Hexaphenyl-2,4,6,8,9,11-hexaoxa-1,5-diarsa-3,7,10-trisilabicyclo[3.3.3]undecane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2312
_journal_page_last               2315
_journal_paper_doi               10.1107/S0108270195006159
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H30 As2 O6 Si3 '
_chemical_formula_sum            'C36 H30 As2 O6 Si3'
_chemical_formula_weight         792.72
_chemical_name_systematic
;
3,3,7,7,10,10-Hexaphenyl-2,4,6,8,9,11-hexaoxa-1,5-diarsa-3,7,10-trisila-
bicyclo[3,3,3]undecane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.057(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.2444(15)
_cell_length_b                   10.7401(13)
_cell_length_c                   20.049(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.20
_cell_measurement_theta_min      9.55
_cell_volume                     1768.3(5)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX94'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON (Spek 1994b)'
_computing_publication_material  'NRCVAX94 and WordPerfect'
_computing_structure_refinement  NRCVAX94
_computing_structure_solution    'Patterson heavy-atom method and NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4323
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.03
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type
'empirical, four \y-scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;Refinement with the opposite direction of the polar axis converged with
 higher
R and wR values for the observed data (0.033 and 0.041, respectively).
;
_refine_ls_abs_structure_Rogers  '+1.0 (Rogers, 1981)'
_refine_ls_extinction_coef       14E2(4)
_refine_ls_extinction_method     'Larson (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3410
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.040
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3410
_reflns_number_total             4066
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            bk1128.cif
_cod_data_source_block           95-01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0008F^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)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H30 As2 O6 Si3 '
_cod_database_code               2004096