#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:07:07 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345288.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_4345288
loop_
_publ_author_name
'Lin, Jian'
'Fu, Zhixing'
'Zhang, Jiaxu'
'Zhu, Yujia'
'Hu, Dandan'
'Li, Dongsheng'
'Wu, Tao'
_publ_section_title
;
 Substituent-Modulated Assembly Formation: An Approach to Enhancing the
 Photostability of Photoelectric-Sensitive Chalcogenide-Based Ion-Pair
 Hybrids.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3119
_journal_page_last               3122
_journal_paper_doi               10.1021/acs.inorgchem.6b03061
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         (Ge4S10)(C18N2H26)2
_chemical_formula_sum            'C36 H52 Ge4 N4 S10'
_chemical_formula_weight         1151.78
_chemical_name_systematic
; 
 T2@n-BV  
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0719(6)
_cell_length_b                   16.0719(6)
_cell_length_c                   9.5961(9)
_cell_measurement_reflns_used    686
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      20.8260
_cell_measurement_theta_min      3.3260
_cell_volume                     2478.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                947
_reflns_number_total             2189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03061_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345284--4345290.cif.
;
_cod_original_sg_symbol_H-M      P42/n
_cod_database_code               4345288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ge1 Ge 0.15113(6) 0.19613(6) 0.88654(9) 0.0634(4) Uani 1 1 d .
S3 S 0.20927(16) 0.09467(15) 0.7571(3) 0.0683(8) Uani 1 1 d .
S2 S 0.2500 0.2500 1.0241(3) 0.0626(10) Uani 1 2 d S
S1 S 0.05433(16) 0.14867(17) 1.0177(3) 0.0734(9) Uani 1 1 d .
C3 C 0.0287(7) -0.0006(8) 0.4390(11) 0.081(3) Uani 1 1 d .
N1 N 0.1404(7) -0.0064(7) 0.2210(10) 0.092(3) Uani 1 1 d DU
C4 C 0.0185(8) -0.0548(8) 0.3279(13) 0.102(4) Uani 1 1 d .
H4 H -0.0277 -0.0917 0.3263 0.122 Uiso 1 1 calc R
C5 C 0.0750(8) -0.0557(9) 0.2194(13) 0.103(4) Uani 1 1 d .
H5 H 0.0666 -0.0922 0.1429 0.124 Uiso 1 1 calc R
C1 C 0.1517(8) 0.0487(8) 0.3245(14) 0.099(4) Uani 1 1 d .
H1 H 0.1975 0.0860 0.3226 0.119 Uiso 1 1 calc R
C2 C 0.0966(8) 0.0503(8) 0.4322(14) 0.102(4) Uani 1 1 d .
H2 H 0.1058 0.0887 0.5059 0.123 Uiso 1 1 calc R
C6 C 0.2009(8) -0.0085(8) 0.1024(12) 0.127(4) Uani 1 1 d DU
H6A H 0.1690 -0.0169 0.0152 0.152 Uiso 1 1 calc R
H6B H 0.2278 0.0468 0.0961 0.152 Uiso 1 1 calc R
C9 C 0.3648(10) -0.1758(11) 0.1903(18) 0.200(7) Uani 1 1 d DU
H9A H 0.3672 -0.1853 0.0895 0.300 Uiso 1 1 calc R
H9B H 0.3601 -0.2294 0.2386 0.300 Uiso 1 1 calc R
H9C H 0.4155 -0.1474 0.2208 0.300 Uiso 1 1 calc R
C8 C 0.2908(12) -0.1232(11) 0.2241(19) 0.218(8) Uani 1 1 d DU
H8A H 0.2436 -0.1595 0.2503 0.261 Uiso 1 1 calc R
H8B H 0.3039 -0.0873 0.3050 0.261 Uiso 1 1 calc R
C7 C 0.2669(10) -0.0719(11) 0.1078(18) 0.195(6) Uani 1 1 d DU
H7A H 0.2539 -0.1112 0.0315 0.234 Uiso 1 1 calc R
H7B H 0.3184 -0.0426 0.0793 0.234 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0641(8) 0.0729(9) 0.0531(6) 0.0038(5) 0.0014(5) -0.0058(6)
S3 0.0795(19) 0.0640(18) 0.0615(15) 0.0027(13) 0.0021(13) -0.0040(14)
S2 0.063(3) 0.081(3) 0.0440(18) 0.000 0.000 -0.004(2)
S1 0.0639(19) 0.091(2) 0.0654(16) 0.0088(14) 0.0083(13) -0.0157(15)
C3 0.060(9) 0.103(10) 0.079(8) 0.001(7) -0.016(6) 0.002(7)
N1 0.096(6) 0.097(6) 0.082(6) 0.018(5) -0.011(5) 0.003(5)
C4 0.087(9) 0.131(11) 0.088(8) -0.026(8) -0.016(7) -0.020(8)
C5 0.081(9) 0.144(13) 0.085(8) -0.034(8) -0.010(7) -0.007(9)
C1 0.085(9) 0.119(11) 0.093(9) 0.009(9) 0.000(8) -0.023(8)
C2 0.102(11) 0.110(11) 0.094(9) -0.006(8) -0.013(8) -0.011(9)
C6 0.138(8) 0.141(8) 0.102(7) -0.003(7) 0.025(6) -0.007(6)
C9 0.180(10) 0.200(10) 0.221(11) 0.003(8) 0.007(8) 0.005(8)
C8 0.214(11) 0.213(11) 0.226(11) 0.018(8) -0.001(9) 0.033(8)
C7 0.179(9) 0.215(10) 0.192(10) 0.012(8) 0.043(8) 0.034(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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_1
_geom_angle_site_symmetry_3
S1 Ge1 S2 107.86(9) . .
S1 Ge1 S3 107.97(10) . 6_567
S2 Ge1 S3 112.78(8) . 6_567
S1 Ge1 S3 111.56(11) . .
S2 Ge1 S3 108.09(8) . .
S3 Ge1 S3 108.63(6) 6_567 .
Ge1 S3 Ge1 109.08(11) 8_657 .
Ge1 S2 Ge1 107.78(12) . 3
C2 C3 C4 115.7(11) . .
C2 C3 C3 121.6(15) . 5_556
C4 C3 C3 122.6(15) . 5_556
C5 N1 C1 120.8(11) . .
C5 N1 C6 119.7(12) . .
C1 N1 C6 119.4(12) . .
C5 C4 C3 120.5(11) . .
N1 C5 C4 120.7(11) . .
N1 C1 C2 119.2(12) . .
C1 C2 C3 123.0(12) . .
C7 C6 N1 117.2(11) . .
C7 C8 C9 111.6(16) . .
C8 C7 C6 128.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 S1 2.142(3) .
Ge1 S2 2.2398(19) .
Ge1 S3 2.244(3) 6_567
Ge1 S3 2.253(3) .
S3 Ge1 2.244(3) 8_657
S2 Ge1 2.2398(19) 3
C3 C2 1.366(15) .
C3 C4 1.387(14) .
C3 C3 1.49(2) 5_556
N1 C5 1.316(13) .
N1 C1 1.342(14) .
N1 C6 1.497(8) .
C4 C5 1.381(15) .
C1 C2 1.360(14) .
C6 C7 1.471(9) .
C9 C8 1.495(9) .
C8 C7 1.440(9) .
