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_1520600
_publ_section_title
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 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_sum            'C46 H70 N2 Si2'
_chemical_formula_weight         707.21
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2013-07-04 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                66.45(7)
_cell_angle_beta                 79.90(4)
_cell_angle_gamma                67.84(9)
_cell_formula_units_Z            2
_cell_length_a                   12.80(3)
_cell_length_b                   13.86(4)
_cell_length_c                   14.36(2)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.0
_cell_volume                     2162(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Microdiffractometer at the SLS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           'monochromated X-rays beamline X10SA@SLS'
_diffrn_radiation_wavelength     0.6358
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_laue_measured_fraction_full 0.917
_diffrn_reflns_laue_measured_fraction_max 0.897
_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            24747
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        22.425
_diffrn_reflns_theta_max         22.720
_diffrn_reflns_theta_min         1.384
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.4268
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2012/1, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0773P)^2^+1.6102P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                5848
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01516b2.cif
_cod_data_source_block           km102
_cod_depositor_comments
;
Adding full bibliography for 1520598--1520602.cif.

2019-08-15
Formula changed to be consistent with Z value
                 miguel
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_cod_original_formula_sum            'C92 H140 N4 Si4'
_cod_original_formula_weight         1414.43
_cod_original_cell_volume        2162(8)
_cod_database_code               1520600
_shelxl_version_number           2012-9
_shelx_res_checksum              38706