Supramolecular hydrogen-bonding assembly of silanediols with bifunctional heterocycles
Tran, Ngon T.; Wilson, Sean O.; Franz, Annaliese K.; Chem.Commun. 50 (2014) 3738–; doi:10.1039/C4CC00672K

data_7112158
_publ_section_title
;
 Supramolecular hydrogen-bonding assembly of silanediols with bifunctional
 heterocycles
;
_journal_name_full               Chem.Commun.
_journal_page_first              3738
_journal_paper_doi               10.1039/C4CC00672K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H24 O2 Si, 0.5(C8 H10 O2)'
_chemical_formula_sum            'C22 H29 O3 Si'
_chemical_formula_weight         369.54
_chemical_name_common
'dimesitylsilanediol with 1,4-dimethoxybenzene solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-09-02 # Formatted by publCIF
;
_cell_angle_alpha                99.15
_cell_angle_beta                 97.10
_cell_angle_gamma                93.79
_cell_formula_units_Z            2
_cell_length_a                   8.4092(2)
_cell_length_b                   9.0220(2)
_cell_length_c                   13.4486(3)
_cell_measurement_reflns_used    8679
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.5
_cell_volume                     995.77(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0230
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15470
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6024
_reflns_number_total             7069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00672k2.cif
_cod_data_source_block           a3
_cod_original_cell_volume        995.76(4)
_cod_database_code               7112158