A Trifunctional Cyclohexasilane for Branched Poly(cyclosilane)s
Coschigano, Marissa; Marro, Eric A.; Li, Ruoxi; Gregory, Sydney L.; Gittens, Alexandra F.; Siegler, Maxime A.; Klausen, Rebekka S.; Dalton Transactions  (2026) –; doi:10.1039/D6DT00742B

data_7720888
_publ_section_title
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 A trifunctional cyclohexasilane for branched poly(cyclosilane)s.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7127
_journal_page_last               7134
_journal_paper_doi               10.1039/d6dt00742b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C42 H48 Si6'
_chemical_formula_sum            'C42 H48 Si6'
_chemical_formula_weight         721.34
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-03-25 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
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_cell_angle_alpha                90.4360(11)
_cell_angle_beta                 92.2033(12)
_cell_angle_gamma                106.3149(13)
_cell_formula_units_Z            4
_cell_length_a                   10.40544(16)
_cell_length_b                   11.84513(16)
_cell_length_c                   34.7565(5)
_cell_measurement_reflns_used    34358
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.5260
_cell_measurement_theta_min      3.7780
_cell_volume                     4107.57(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50229
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14937
_reflns_number_total             16679
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9908\% 
around [-0.00 -0.00 1.00] (reciprocal) or [0.14 0.06 0.99] (direct)
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_cod_data_source_file            d6dt00742b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7720888--7720889.cif.'
_cod_database_code               7720888
_shelx_shelxl_version_number     2018/3
_oxdiff_twin_integration_method  simultaneous
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              83800