[(2<i>R</i>,5<i>R</i>)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-<i>b</i>]furan-3-yl]triisopropylsilane
Coles, Simon J.; Hursthouse, Michael B.; Acta Crystallographica Section E 58 (2002) o204–o205; doi:10.1107/S1600536802001149

data_2200986
_publ_section_title
'[(2<i>R</i>,5<i>R</i>)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-<i>b</i>]furan-3-yl]triisopropylsilane'
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o204
_journal_page_last               o205
_journal_paper_doi               10.1107/S1600536802001149
_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
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.14(3)
_cell_angle_beta                 83.06(3)
_cell_angle_gamma                77.29(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9703(16)
_cell_length_b                   12.128(2)
_cell_length_c                   14.121(3)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1303.2(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Hooft, 1998) and COLLECT (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19904
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    .135
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .06
_refine_diff_density_max         .666
_refine_diff_density_min         -.374
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.5256P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1278
_reflns_number_gt                4879
_reflns_number_total             5893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1303.2(4)
_cod_database_code               2200986
_cod_database_fobs_code          2200986