Crystal structure of trimeth-yl({tris-[(phenyl-sulfan-yl)meth-yl]sil-yl}meth-oxy)silane and Hirshfeld surface analysis of 3-bromo-2,2-bis-(bromo-meth-yl)propan-1-ol.
Wappelhorst, Jan Frederick; Wattenberg, Jonathan; Strohmann, Carsten; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 323–327; doi:10.1107/S205698902300227X

data_2244239
_publ_section_title
;
 Crystal structure of
 trimeth-yl({tris-[(phenyl-sulfan-yl)meth-yl]sil-yl}meth-oxy)silane and
 Hirshfeld surface analysis of 3-bromo-2,2-bis-(bromo-meth-yl)propan-1-ol.
;
_journal_coeditor_code           VM2278
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              323
_journal_page_last               327
_journal_paper_doi               10.1107/S205698902300227X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C5 H9 Br3 O'
_chemical_formula_moiety         'C5 H9 Br3 O'
_chemical_formula_sum            'C5 H9 Br3 O'
_chemical_formula_weight         324.84
_chemical_name_systematic
;
3-Bromo-2,2-bis(bromomethyl)propan-1-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                96.7620(10)
_cell_angle_beta                 92.1980(10)
_cell_angle_gamma                90.5520(10)
_cell_formula_units_Z            8
_cell_length_a                   8.7763(2)
_cell_length_b                   9.4409(3)
_cell_length_c                   21.2951(6)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      15.862
_cell_measurement_theta_min      2.268
_cell_volume                     1750.69(8)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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<i>CrystalExplorer21</i> (Spackman <i>et al.</i>,  2021), Mercury
(Macrae <i>et al.</i>,  2020),
publCIF (Westrip, 2010)
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_computing_structure_refinement
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<i>SHELXL2014/7</i> (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         1.928
_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  0.5645
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+2.5017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                8756
_reflns_number_total             10208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2278sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 2244239--2244240.cif.

2025-06-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H36 Br12 O4'
_cod_original_formula_weight         1299.35
_cod_original_formula_moiety         '4(C5 H9 Br3 O)'
_cod_original_formula_iupac          '4C5 H9 Br3 O'
_cod_original_formula_units_Z            2
_cod_database_code               2244239
_cod_database_fobs_code          2244239
_shelx_hkl_checksum              92058
_shelx_res_checksum              15153