[(2<i>R</i>,5<i>S</i>)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-<i>b</i>]furan-3-yl]triisopropylsilane
Light, Mark E.; Hursthouse, Michael B.; Acta Crystallographica Section E 58 (2002) o252–o253; doi:10.1107/S1600536802001137

data_2200955
_publ_section_title
'[(2<i>R</i>,5<i>S</i>)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-<i>b</i>]furan-3-yl]triisopropylsilane'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o252
_journal_page_last               o253
_journal_paper_doi               10.1107/S1600536802001137
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H36 N2 O6 Si'
_chemical_formula_moiety         'C27 H36 N2 O6 Si'
_chemical_formula_sum            'C27 H36 N2 O6 Si'
_chemical_formula_weight         512.67
_chemical_name_systematic
'[(2R,5S)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-b]furan-3-yl]triisopropylsilane'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4829(3)
_cell_length_b                   14.5419(3)
_cell_length_c                   15.7595(4)
_cell_measurement_reflns_used    4610
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.94
_cell_volume                     2631.57(11)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO, COLLECT and maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\F and \w scans to fill asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0425
_diffrn_reflns_av_sigmaI/netI    .0468
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14158
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .133
_exptl_absorpt_correction_T_max  .9868
_exptl_absorpt_correction_T_min  .9738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         .283
_refine_diff_density_min         -.193
_refine_ls_abs_structure_details 'Flack (1983), 1974 Friedel pairs'
_refine_ls_abs_structure_Flack   -.04(11)
_refine_ls_extinction_coef       .0054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          .0421
_refine_ls_R_factor_gt           .0342
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0781
_refine_ls_wR_factor_ref         .0812
_reflns_number_gt                4150
_reflns_number_total             4610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6109.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_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2200955
_cod_database_fobs_code          2200955