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_1520601
_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         'C46 H70 N2 Si2'
_chemical_formula_sum            'C46 H70 N2 Si2'
_chemical_formula_weight         707.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-01-28 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                66.35(6)
_cell_angle_beta                 79.58(10)
_cell_angle_gamma                67.48(7)
_cell_formula_units_Z            2
_cell_length_a                   12.79(2)
_cell_length_b                   13.783(9)
_cell_length_c                   14.433(19)
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    23(2)
_cell_measurement_theta_max      16.923
_cell_measurement_theta_min      1.034
_cell_volume                     2152(5)
_computing_cell_refinement       'XDS (Kabsch, 2013)'
_computing_data_collection       'XDS (Kabsch, 2013)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      23(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Piezodiffractometer at P11 beamline (DESY)'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4769
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_laue_measured_fraction_full 0.971
_diffrn_reflns_laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45604
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        16.627
_diffrn_reflns_theta_max         16.923
_diffrn_reflns_theta_min         1.034
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2013/1, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       bloc
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.3950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4507
_reflns_number_total             7928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01516b2.cif
_cod_data_source_block           km102_23
_cod_depositor_comments
'Adding full bibliography for 1520598--1520602.cif.'
_cod_database_code               1520601
_shelxl_version_number           2013-4
_shelx_res_checksum              5945