[4-(Di-<i>tert</i>-butylfluorosilanyl)phenyl]methanol
Iovkova-Berends, Ljuba; Dietz, Christina; Jurkschat, Klaus; Acta Crystallographica Section E 66 (2010) o2281–; doi:10.1107/S160053681003148X

data_2228032
_publ_section_title
;
 [4-(Di-<i>tert</i>-butylfluorosilanyl)phenyl]methanol
;
_journal_coeditor_code           TK2698
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2281
_journal_paper_doi               10.1107/S160053681003148X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H25 F O Si'
_chemical_formula_moiety         'C15 H25 F O Si'
_chemical_formula_sum            'C15 H25 F O Si'
_chemical_formula_weight         268.44
_chemical_melting_point          355
_chemical_name_systematic
;
[4-(Di-<i>tert</i>-butylfluorosilanyl)phenyl]methanol
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.581(5)
_cell_angle_beta                 101.553(5)
_cell_angle_gamma                107.487(5)
_cell_formula_units_Z            4
_cell_length_a                   8.3213(5)
_cell_length_b                   12.4011(7)
_cell_length_c                   17.1036(9)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.53
_cell_volume                     1564.96(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur2 CCD diffractometer'
_diffrn_measurement_method
;
489 frames via \w-rotation (\D\w = 1\%) and two times 40 s
per frame (8 sets at different \k-angles)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5698
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3074
_reflns_number_total             5698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2698.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2228032
_cod_database_fobs_code          2228032