A soluble molecular variant of the semiconducting silicondiselenide
Chandra Mondal, Kartik; Roy, Sudipta; Dittrich, Birger; Maity, Bholanath; Dutta, Sayan; Koley, Debasis; Vasa, Suresh Kumar; Linser, Rasmus; Dechert, Sebastian; Roesky, Herbert W.; Chem. Sci. 6 (2015) 5230–; doi:10.1039/C5SC01516B

data_1520602
_publ_section_title
;
 A soluble molecular variant of the semiconducting silicondiselenide
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5230
_journal_paper_doi               10.1039/C5SC01516B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C20 H31 N Se2 Si, (C4 H8 O)'
_chemical_formula_sum            'C24 H39 N O Se2 Si'
_chemical_formula_weight         543.57
_chemical_name_systematic        'carbene stabilized silicondislenide'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-18 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.567(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6952(6)
_cell_length_b                   10.0800(4)
_cell_length_c                   17.7472(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2477.04(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Photon 100'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22159
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.093
_diffrn_reflns_theta_min         3.394
_diffrn_source                   'Incoatec Microfocus source with mirror optics'
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.3765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2015/1, multi-scan. (G. M. Sheldrick, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0464P)^2^+3.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3674
_reflns_number_total             4611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01516b2.cif
_cod_data_source_block           km343
_cod_depositor_comments
'Adding full bibliography for 1520598--1520602.cif.'
_cod_original_cell_volume        2477.03(17)
_cod_database_code               1520602
_shelxl_version_number           2014/6
_shelx_res_checksum              10177