The crystal structure of adamantylmethoxydiphenylsilane, C23H28OSi
Bauer, Jonathan O.; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1117–1120; doi:10.1515/ncrs-2021-0243

data_8104682
_publ_section_title
;
 The crystal structure of adamantylmethoxydiphenylsilane, C23H28OSi
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1117
_journal_page_last               1120
_journal_paper_doi               10.1515/ncrs-2021-0243
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C23 H28 O Si'
_chemical_formula_sum            'C23 H28 O Si'
_chemical_formula_weight         348.54
_chemical_name_systematic        Adamantylmethoxydiphenylsilane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 103.780(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2882(11)
_cell_length_b                   17.8169(10)
_cell_length_c                   7.6201(6)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1990
_cell_measurement_theta_min      2.6910
_cell_volume                     1884.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'CrystalExplorer 17.5 (Turner et al., 2017)'
_computing_publication_material
'WinGX (Version 2018.3) (Farrugia, 2012), Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2008; Sheldrick, 2015; Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
  1 omega    4.00   85.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3164   57.0000  -30.0000 81

  2 omega   21.00   66.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3164   57.0000   30.0000 45

  3 omega   53.00   87.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3164  179.0000 -150.0000 34

  4 omega    0.00   89.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3164   77.0000 -150.0000 89

  5 omega    3.00   48.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2539   57.0000   90.0000 45

  6 omega  -21.00   17.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2539  -99.0000   60.0000 38

  7 omega  -93.00  -34.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2539 -179.0000  -60.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.861
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3241
_reflns_number_total             4795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0243_suppl.cif
_cod_data_source_block           2421
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104682
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              67749