#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:17:27 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171005 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520598
loop_
_publ_author_name
'Chandra Mondal, Kartik'
'Roy, Sudipta'
'Dittrich, Birger'
'Maity, Bholanath'
'Dutta, Sayan'
'Koley, Debasis'
'Vasa, Suresh Kumar'
'Linser, Rasmus'
'Dechert, Sebastian'
'Roesky, Herbert W.'
_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/[σ²(Fo²)+(0.0578P)²+2.4723P]
where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.45034(15) 0.87688(12) 0.48103(11) 0.0269(3) Uani 0.75 1 d . U P A 1
Si1B Si 0.4137(5) 0.9696(5) 0.4102(4) 0.0381(9) Uani 0.25 1 d . U P A 2
C1 C 0.4948(4) 0.8502(4) 0.3345(3) 0.0357(8) Uani 1 1 d . U . . .
N2 N 0.3904(3) 0.7374(3) 0.2498(3) 0.0303(7) Uani 1 1 d . U . . .
C3 C 0.4637(4) 0.7021(4) 0.1585(3) 0.0331(8) Uani 1 1 d . U . . .
C4A C 0.6458(9) 0.7975(7) 0.2178(6) 0.0286(13) Uani 0.75 1 d . U P A 1
H41A H 0.7055 0.8427 0.1575 0.034 Uiso 0.75 1 calc R U P A 1
H41B H 0.6936 0.7364 0.2590 0.034 Uiso 0.75 1 calc R U P A 1
C5A C 0.6595(18) 0.9185(15) 0.3078(11) 0.0270(18) Uani 0.75 1 d . U P A 1
C6A C 0.4239(12) 0.5352(9) 0.1460(12) 0.0361(19) Uani 0.75 1 d . U P A 1
H61A H 0.3052 0.4743 0.1203 0.054 Uiso 0.75 1 calc R U P A 1
H61B H 0.4666 0.5109 0.2227 0.054 Uiso 0.75 1 calc R U P A 1
H61C H 0.4748 0.5162 0.0871 0.054 Uiso 0.75 1 calc R U P A 1
C4B C 0.640(4) 0.833(3) 0.188(2) 0.055(5) Uani 0.25 1 d . U P A 2
H42A H 0.7211 0.7950 0.2102 0.066 Uiso 0.25 1 calc R U P A 2
H42B H 0.6580 0.8833 0.1166 0.066 Uiso 0.25 1 calc R U P A 2
C5B C 0.659(6) 0.938(6) 0.286(4) 0.0270(18) Uani 0.25 1 d . U P A 2
C6B C 0.465(4) 0.574(3) 0.165(4) 0.045(6) Uani 0.25 1 d . U P A 2
H62A H 0.5581 0.5773 0.1377 0.068 Uiso 0.25 1 calc R U P A 2
H62B H 0.3634 0.4970 0.1144 0.068 Uiso 0.25 1 calc R U P A 2
H62C H 0.4761 0.5533 0.2472 0.068 Uiso 0.25 1 calc R U P A 2
C7 C 0.3998(5) 0.7338(5) 0.0364(4) 0.0461(10) Uani 1 1 d . U . . .
H7A H 0.4544 0.7137 -0.0193 0.069 Uiso 1 1 calc R U . . .
H7B H 0.4220 0.8374 0.0404 0.069 Uiso 1 1 calc R U . . .
H7C H 0.2817 0.6706 0.0092 0.069 Uiso 1 1 calc R U . . .
C8A C 0.8118(9) 0.9674(7) 0.4111(7) 0.0315(16) Uani 0.75 1 d . U P A 1
H81A H 0.9090 1.0001 0.3800 0.047 Uiso 0.75 1 calc R U P A 1
H81B H 0.8023 0.8845 0.4557 0.047 Uiso 0.75 1 calc R U P A 1
H81C H 0.8217 1.0488 0.4636 0.047 Uiso 0.75 1 calc R U P A 1
C9A C 0.6689(8) 1.0563(7) 0.2459(6) 0.0332(14) Uani 0.75 1 d . U P A 1
H91A H 0.7723 1.1037 0.2229 0.050 Uiso 0.75 1 calc R U P A 1
H91B H 0.6627 1.1263 0.3010 0.050 Uiso 0.75 1 calc R U P A 1
H91C H 0.5775 1.0252 0.1751 0.050 Uiso 0.75 1 calc R U P A 1
C8B C 0.773(4) 0.918(3) 0.390(3) 0.055(6) Uani 0.25 1 d . U P A 2
H82A H 0.7132 0.8243 0.4192 0.082 Uiso 0.25 1 calc R U P A 2
H82B H 0.8133 0.9993 0.4539 0.082 Uiso 0.25 1 calc R U P A 2
H82C H 0.8650 0.9167 0.3651 0.082 Uiso 0.25 1 calc R U P A 2
C9B C 0.718(3) 1.092(3) 0.280(3) 0.054(5) Uani 0.25 1 d . U P A 2
H92A H 0.7945 1.1470 0.3556 0.081 Uiso 0.25 1 calc R U P A 2
H92B H 0.6259 1.1154 0.2637 0.081 Uiso 0.25 1 calc R U P A 2
H92C H 0.7742 1.1184 0.2161 0.081 Uiso 0.25 1 calc R U P A 2
C10 C 0.2185(4) 0.6551(4) 0.2475(3) 0.0300(8) Uani 1 1 d . U . . .
C11 C 0.1069(4) 0.7038(4) 0.1857(3) 0.0346(8) Uani 1 1 d . U . . .
C12 C -0.0580(5) 0.6217(4) 0.1825(4) 0.0392(9) Uani 1 1 d . U . . .
H12 H -0.1352 0.6512 0.1399 0.047 Uiso 1 1 calc R U . . .
C13 C -0.1112(5) 0.4989(4) 0.2399(4) 0.0408(9) Uani 1 1 d . U . . .
H13 H -0.2243 0.4437 0.2357 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0010(5) 0.4561(4) 0.3033(4) 0.0409(9) Uani 1 1 d . U . . .
H14 H -0.0391 0.3723 0.3440 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1656(4) 0.5324(4) 0.3095(3) 0.0351(8) Uani 1 1 d . U . . .
C16 C 0.1599(5) 0.8459(4) 0.1299(4) 0.0459(10) Uani 1 1 d . U . . .
H16 H 0.2785 0.8837 0.1329 0.055 Uiso 1 1 calc R U . B 1
C17 C 0.0676(6) 0.8192(6) 0.0002(5) 0.0617(13) Uani 1 1 d . U . . .
H17A H 0.0726 0.7372 -0.0410 0.092 Uiso 1 1 calc R U . . .
H17B H 0.1175 0.9083 -0.0369 0.092 Uiso 1 1 calc R U . . .
H17C H -0.0468 0.7950 -0.0051 0.092 Uiso 1 1 calc R U . . .
C18A C 0.1432(8) 0.9609(7) 0.2092(6) 0.0408(15) Uani 0.75 1 d . U P C 1
H18A H 0.1844 1.0559 0.1784 0.061 Uiso 0.75 1 calc R U P C 1
H18B H 0.2068 0.9722 0.2907 0.061 Uiso 0.75 1 calc R U P C 1
H18C H 0.0280 0.9266 0.2081 0.061 Uiso 0.75 1 calc R U P C 1
C18B C 0.101(3) 0.961(3) 0.150(2) 0.050(4) Uani 0.25 1 d . U P C 2
H18D H 0.1868 1.0592 0.1482 0.075 Uiso 0.25 1 calc R U P C 2
H18E H 0.0762 0.9558 0.2281 0.075 Uiso 0.25 1 calc R U P C 2
H18F H 0.0023 0.9403 0.0883 0.075 Uiso 0.25 1 calc R U P C 2
C19 C 0.2784(5) 0.4784(5) 0.3857(4) 0.0450(10) Uani 1 1 d . U . . .
H19 H 0.3940 0.5460 0.3858 0.054 Uiso 1 1 calc R U . D 1
C20 C 0.2389(6) 0.3215(5) 0.3395(4) 0.0550(12) Uani 1 1 d . U . . .
H20A H 0.2300 0.3138 0.2541 0.082 Uiso 1 1 calc R U . . .
H20B H 0.1351 0.2518 0.3546 0.082 Uiso 1 1 calc R U . . .
H20C H 0.3262 0.2984 0.3804 0.082 Uiso 1 1 calc R U . . .
C21A C 0.2640(8) 0.4719(6) 0.5137(5) 0.0358(13) Uani 0.75 1 d . U P E 1
H21A H 0.1511 0.4055 0.5145 0.054 Uiso 0.75 1 calc R U P E 1
H21B H 0.2942 0.5708 0.5507 0.054 Uiso 0.75 1 calc R U P E 1
H21C H 0.3374 0.4352 0.5580 0.054 Uiso 0.75 1 calc R U P E 1
C21B C 0.293(3) 0.547(2) 0.5183(18) 0.043(4) Uani 0.25 1 d . U P E 2
H22A H 0.3327 0.6539 0.5217 0.064 Uiso 0.25 1 calc R U P E 2
H22B H 0.3699 0.5263 0.5772 0.064 Uiso 0.25 1 calc R U P E 2
H22C H 0.1855 0.5022 0.5354 0.064 Uiso 0.25 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 Si1A Si1A 103.67(14) 2_676
C1 Si1B Si1B 98.9(3) 2_676
N2 C1 C5A 109.0(7) .
N2 C1 C5B 105.9(19) .
N2 C1 Si1A 122.6(3) .
C5A C1 Si1A 126.3(6) .
N2 C1 Si1B 119.7(3) .
C5B C1 Si1B 118(2) .
C1 N2 C10 121.9(3) .
C1 N2 C3 115.5(3) .
C10 N2 C3 122.6(3) .
C6B C3 N2 112.8(19) .
C6B C3 C7 116.9(18) .
N2 C3 C7 112.2(3) .
N2 C3 C4A 99.8(4) .
C7 C3 C4A 116.5(4) .
C6B C3 C4B 112(2) .
N2 C3 C4B 102.9(12) .
C7 C3 C4B 98.2(11) .
N2 C3 C6A 111.5(6) .
C7 C3 C6A 106.9(5) .
C4A C3 C6A 110.0(5) .
C3 C4A C5A 107.5(7) .
C1 C5A C8A 118.4(8) .
C1 C5A C4A 102.4(9) .
C8A C5A C4A 111.2(10) .
C1 C5A C9A 105.4(9) .
C8A C5A C9A 108.6(10) .
C4A C5A C9A 110.5(7) .
C5B C4B C3 109(3) .
C9B C5B C4B 123(3) .
C9B C5B C8B 108(4) .
C4B C5B C8B 104(4) .
C9B C5B C1 119(4) .
C4B C5B C1 104(3) .
C8B C5B C1 95(2) .
C15 C10 C11 120.8(3) .
C15 C10 N2 120.3(3) .
C11 C10 N2 118.9(3) .
C12 C11 C10 118.1(3) .
C12 C11 C16 118.7(4) .
C10 C11 C16 123.1(3) .
C13 C12 C11 121.3(4) .
C14 C13 C12 120.0(4) .
C13 C14 C15 121.7(4) .
C14 C15 C10 118.0(4) .
C14 C15 C19 117.5(3) .
C10 C15 C19 124.5(3) .
C11 C16 C17 111.5(4) .
C11 C16 C18B 122.7(9) .
C17 C16 C18B 88.1(9) .
C11 C16 C18A 107.8(4) .
C17 C16 C18A 114.6(4) .
C15 C19 C21A 113.0(4) .
C15 C19 C20 112.1(3) .
C21A C19 C20 105.0(4) .
C15 C19 C21B 100.6(8) .
C20 C19 C21B 129.6(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1A C1 1.887(4) .
Si1A Si1A 2.254(2) 2_676
Si1B C1 1.978(6) .
Si1B Si1B 2.232(9) 2_676
C1 N2 1.342(5) .
C1 C5A 1.502(15) .
C1 C5B 1.64(5) .
N2 C10 1.453(4) .
N2 C3 1.504(4) .
C3 C6B 1.31(4) .
C3 C7 1.517(6) .
C3 C4A 1.534(8) .
C3 C4B 1.56(3) .
C3 C6A 1.568(10) .
C4A C5A 1.546(18) .
C5A C8A 1.532(15) .
C5A C9A 1.567(12) .
C4B C5B 1.48(6) .
C5B C9B 1.42(5) .
C5B C8B 1.51(5) .
C10 C15 1.406(5) .
C10 C11 1.416(5) .
C11 C12 1.395(5) .
C11 C16 1.520(5) .
C12 C13 1.375(6) .
C13 C14 1.372(6) .
C14 C15 1.395(5) .
C15 C19 1.527(6) .
C16 C17 1.521(7) .
C16 C18B 1.53(2) .
C16 C18A 1.561(8) .
C19 C21A 1.527(7) .
C19 C20 1.530(6) .
C19 C21B 1.64(2) .
