Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and tris(4,5-dihydrofuran-2-yl)phenylsilane
Krupp, Anna; Barth, Eva Rebecca; Seymen, Rana; Strohmann, Carsten; Acta Crystallographica Section E 76 (2020) 1514–1519; doi:10.1107/S2056989020011470

data_2243566
_publ_section_title
;
 Crystal structures, Hirshfeld atom refinements and Hirshfeld surface
 analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and
 tris(4,5-dihydrofuran-2-yl)phenylsilane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1514
_journal_page_last               1519
_journal_paper_doi               10.1107/S2056989020011470
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 O3 Si'
_chemical_formula_sum            'C18 H20 O3 Si'
_chemical_formula_weight         312.4443
_chemical_name_common            B1807HAR
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Tonto 20.01.31 github v. d26b49d'
_cell_angle_alpha                90.000000000
_cell_angle_beta                 99.743(4)
_cell_angle_gamma                90.000000000
_cell_formula_units_Z            4
_cell_length_a                   9.4936(6)
_cell_length_b                   8.6802(7)
_cell_length_c                   19.747(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.57
_cell_volume                     1603.8(2)
_computing_structure_refinement
;
TONTO (Jayatilaka & Grimwood, 2003)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.585
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.583
_exptl_crystal_size_min          0.362
_refine_diff_density_max         0.2580
_refine_diff_density_min         -0.1754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0711
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0208
_refine_ls_wR_factor_gt          0.0208
_refine_ls_wR_factor_ref         0.0208
_reflns_number_gt                5359
_reflns_number_total             5359
_reflns_threshold_expression     'F>0 & F/\s(F)>3.0 & |F_calc|>10^-3^'
_cod_data_source_file            wm5561sup1.cif
_cod_data_source_block           2HAR
_cod_database_code               2243566
_cod_database_fobs_code          2243566