2-(Trimethylsiloxy)adamantane-2-carbonitrile
Betz, Richard; Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section E 65 (2009) o207–; doi:10.1107/S1600536808043559

data_2220570
_publ_section_title
;
 2-(Trimethylsiloxy)adamantane-2-carbonitrile
;
_journal_coeditor_code           LH2736
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o207
_journal_paper_doi               10.1107/S1600536808043559
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H23 N O Si'
_chemical_formula_moiety         'C14 H23 N O Si'
_chemical_formula_sum            'C14 H23 N O Si'
_chemical_formula_weight         249.42
_chemical_name_common            2-Trimethylsiloxy-adamantane-2-carbonitrile
_chemical_name_systematic
;
2-(Trimethylsiloxy)adamantane-2-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.19(2)
_cell_angle_beta                 102.35(2)
_cell_angle_gamma                100.34(3)
_cell_formula_units_Z            2
_cell_length_a                   6.712(2)
_cell_length_b                   9.440(3)
_cell_length_c                   12.439(2)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2493
_cell_measurement_theta_min      4.0695
_cell_volume                     715.0(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5687
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2097
_reflns_number_total             2872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2736.cif
_cod_data_source_block           I
_cod_database_code               2220570
_cod_database_fobs_code          2220570