[(1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>R</i>)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]methyl[(<i>E</i>)-3-(trimethylsilyl)prop-2-enyl]selenonium bromide
Wang, Hai-Yang; Zhang, Qiang; Li, Yi-Zhi; Gui, Yuan; Huang, Zhi-Zhen; Acta Crystallographica Section E 64 (2008) o1245–; doi:10.1107/S1600536808016863

data_2218738
_publ_section_title
;[(1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>R</i>)-3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]methyl[(<i>E</i>)-3-(trimethylsilyl)prop-2-enyl]selenonium
 bromide
;
_journal_coeditor_code           IM2070
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1245
_journal_paper_doi               10.1107/S1600536808016863
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H33 O Se Si +, Br -'
_chemical_formula_moiety         'C17 H33 O Se Si, Br'
_chemical_formula_sum            'C17 H33 Br O Se Si'
_chemical_formula_weight         440.39
_chemical_name_systematic
;
[(1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>R</i>)-3-Hydroxy-4,7,7-
trimethylbicyclo[2.2.1]hept-2-yl]methyl[(E)-3-(trimethylsilyl)prop-2-
enyl]selenonium bromide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.555(2)
_cell_length_b                   10.023(2)
_cell_length_c                   14.423(3)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.11
_cell_volume                     1071.0(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4460
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.742
_refine_ls_abs_structure_details 'Flack (1983), 1140 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0527
_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^)+(0.046P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                1732
_reflns_number_total             3374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2070.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      'P2(1) '
_cod_database_code               2218738
_cod_database_fobs_code          2218738