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_1520598
_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         'C40 H62 N2 Si2'
_chemical_formula_sum            'C40 H62 N2 Si2'
_chemical_formula_weight         627.09
_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-2012
_audit_update_record
;
2013-02-26 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.036(6)
_cell_angle_beta                 102.694(6)
_cell_angle_gamma                116.006(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4109(9)
_cell_length_b                   10.1841(10)
_cell_length_c                   11.6538(12)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.16
_cell_measurement_theta_min      3.922
_cell_volume                     970.92(18)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'Shelxle (Huebschle et al., 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6020
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      3.3947229e-02
_diffrn_orient_matrix_UB_12      2.6218154e-02
_diffrn_orient_matrix_UB_13      8.8163085e-02
_diffrn_orient_matrix_UB_21      2.4598276e-02
_diffrn_orient_matrix_UB_22      1.0451724e-01
_diffrn_orient_matrix_UB_23      -9.9035846e-03
_diffrn_orient_matrix_UB_31      -1.1480325e-01
_diffrn_orient_matrix_UB_32      -2.3066584e-02
_diffrn_orient_matrix_UB_33      1.8480076e-05
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_laue_measured_fraction_full 0.952
_diffrn_reflns_laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16983
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.714
_diffrn_reflns_theta_min         3.922
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.0725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             344.0
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0578P)^2^+2.4723P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                2685
_reflns_number_total             3341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01516b2.cif
_cod_data_source_block           km47
_cod_depositor_comments
'Adding full bibliography for 1520598--1520602.cif.'
_cod_original_cell_volume        970.92(17)
_cod_database_code               1520598