Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order–disorder descriptions
Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes; Acta Crystallographica Section B 72 (2016) 753–762; doi:10.1107/S2052520616010969

data_2107966
_publ_section_title
;
 Crystal chemistry of trialkylsilyl-capped
 (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and
 ambiguity of order--disorder descriptions
;
_journal_coeditor_code           PS5052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              753
_journal_page_last               762
_journal_paper_doi               10.1107/S2052520616010969
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C9 H16 S Si'
_chemical_formula_weight         184.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6366(4)
_cell_length_b                   11.0112(8)
_cell_length_c                   17.8309(14)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     1106.69(14)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         30.11
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_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.1062
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
'  1894 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.42(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    64
_refine_ls_number_parameters     101
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_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0281
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_reflns_number_total             3254
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ps5052sup1.cif
_cod_data_source_block           Z_TMS
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C9 H16 S1 Si1'
_cod_database_code               2107966
_cod_database_fobs_code          2107966