Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane.
Kowalewska, Anna; Nowacka, Maria; Włodarska, Magdalena; Zgardzinska, B.; Zaleski, Radosław; Oszajca, Marcin; Krajenta, Justyna; Kazmierski, Slawomir; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP05233B

data_7229211
_publ_section_title
;
 Solid-state dynamics and single-crystal to single-crystal structural
 transformations in octakis(3-chloropropyl)octasilsesquioxane and
 octavinyloctasilsesquioxane.
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP05233B
_journal_year                    2017
_chemical_formula_sum            'C24 H48 Cl8 O12 Si8'
_chemical_formula_weight         1036.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2017-07-28 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.083(8)
_cell_angle_beta                 77.106(5)
_cell_angle_gamma                81.234(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3481(4)
_cell_length_b                   10.4361(4)
_cell_length_c                   12.1092(4)
_cell_measurement_temperature    383
_cell_volume                     1259.66(9)
_diffrn_ambient_temperature      383
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    6.313
_exptl_crystal_density_diffrn    1.3669
_exptl_crystal_F_000             536
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        64.992
_pd_meas_2theta_range_min        4.004
_pd_meas_number_of_points        4646
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        64.992
_pd_proc_2theta_range_min        4.004
_pd_proc_ls_background_function
'Manual background combined with 15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0211
_pd_proc_ls_prof_wR_expected     0.0189
_pd_proc_ls_prof_wR_factor       0.0272
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    13
_refine_ls_number_parameters     71
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.0497
_refine_ls_shift/su_mean         0.0089
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0684
_refine_ls_wR_factor_gt          0.0626
_cod_data_source_file            c7cp05233b2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7229211