Triisopropyl[5-(4-nitrophenyl)tetrahydrofuran-3-ylidenemethyl]silane
Light, Mark E.; Hursthouse, Michael B.; Acta Crystallographica Section E 58 (2002) o202–o203; doi:10.1107/S1600536802001228

data_2200956
_publ_section_title
;
 Triisopropyl[5-(4-nitrophenyl)tetrahydrofuran-3-ylidenemethyl]silane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o203
_journal_paper_doi               10.1107/S1600536802001228
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H31 N O3 Si'
_chemical_formula_moiety         'C20 H31 N O3 Si'
_chemical_formula_sum            'C20 H31 N O3 Si'
_chemical_formula_weight         361.55
_chemical_name_systematic
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Triisopropyl[5-(4-nitrophenyl)tetrahydrofuran-3-ylidenemethyl]silane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.066(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6339(3)
_cell_length_b                   7.74630(10)
_cell_length_c                   35.8752(7)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.98
_cell_volume                     4066.06(13)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO, COLLECT (Hooft, 1998) 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 .976
_diffrn_measured_fraction_theta_max .863
_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  .1029
_diffrn_reflns_av_sigmaI/netI    .1814
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6912
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.98
_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  .9921
_exptl_absorpt_correction_T_min  .9803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .06
_refine_diff_density_max         .732
_refine_diff_density_min         -.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .969
_refine_ls_R_factor_all          .2006
_refine_ls_R_factor_gt           .0824
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.13P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1955
_refine_ls_wR_factor_ref         .2540
_reflns_number_gt                1445
_reflns_number_total             3107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6110.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200956
_cod_database_fobs_code          2200956