Unusual flash cooling-induced phase in a crystal of triphenylsilanol.
Krawczyk, Monika K.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 245–251; doi:10.1107/S2052520623004006

data_2312118
_publ_section_title
;
 Unusual flash cooling-induced phase in a crystal of triphenylsilanol.
;
_journal_coeditor_code           XK5098
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              245
_journal_page_last               251
_journal_paper_doi               10.1107/S2052520623004006
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'C18 H16 O Si'
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_diffrn_ambient_temperature      80(2)
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_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
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_diffrn_reflns_Laue_measured_fraction_full 0.994
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
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_exptl_crystal_size_mid          0.120
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_refine_diff_density_max         0.617
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_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.318(9)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+3.6485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                82971
_reflns_number_total             87781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5098sup1.cif
_cod_data_source_block           phase_II_80K
_cod_depositor_comments
'Adding full bibliography for 2312118--2312124.cif.'
_cod_database_code               2312118
_cod_database_fobs_code          2312118
_publcif_datablock.id            {e0f75335-057a-42f0-86fa-b893ff7c9857}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              1190
_shelx_hkl_checksum              73955