#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332439
loop_
_publ_author_name
'Zhang, Qichun'
'Bu, Xianhui'
'Han, Lei'
'Feng, Pingyun'
_publ_section_title
;
 Two-Dimensional Indium Sulfide Framework Constructed from
 Pentasupertetrahedral P1 and Supertetrahedral T2 Clusters
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6684
_journal_page_last               6687
_journal_paper_doi               10.1021/ic060367q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C21.67 H47.33 In4 N3.33 S8'
_chemical_formula_weight         1070.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.2027(3)
_cell_length_b                   16.2027(3)
_cell_length_c                   25.0578(10)
_cell_measurement_temperature    273(2)
_cell_volume                     5697.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31706
_diffrn_reflns_theta_full        22.40
_diffrn_reflns_theta_max         22.40
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.856
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3148
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+3.8781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                3774
_reflns_number_total             4859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060367qsup1.cif
_cod_data_source_block           final
_cod_database_code               4332439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
In1T In 0.3333 0.6667 0.40705(9) 0.0773(7) Uani 1 3 d S
In1P In 0.0000 1.0000 0.49063(8) 0.0575(6) Uani 1 3 d S
In2T In 0.32490(9) 0.80315(9) 0.28209(6) 0.0636(4) Uani 1 1 d .
In2P In 0.0000 1.0000 0.23086(9) 0.0606(6) Uani 1 3 d S
In3P In 0.21807(9) 0.96990(8) 0.28565(5) 0.0596(3) Uani 1 1 d .
In4P In 0.15737(8) 1.13693(8) 0.36886(5) 0.0522(3) Uani 1 1 d .
S11P S 0.0000 1.0000 0.5882(4) 0.117(4) Uani 1 3 d S
S11T S 0.3333 0.6667 0.5060(4) 0.134(5) Uani 1 3 d S
S21P S 0.1370(3) 1.1531(3) 0.46448(18) 0.0605(11) Uani 1 1 d .
S21T S 0.3438(4) 0.9518(4) 0.2465(2) 0.0758(14) Uani 1 1 d .
S22P S 0.1511(3) 1.0134(4) 0.20864(19) 0.0715(13) Uani 1 1 d .
S22T S 0.4752(3) 0.8159(3) 0.2478(2) 0.0715(13) Uani 1 1 d .
S23P S 0.2802(3) 1.0946(4) 0.35567(19) 0.0687(13) Uani 1 1 d .
S23T S 0.3223(4) 0.8051(4) 0.3801(2) 0.0778(14) Uani 1 1 d .
S24P S 0.1856(3) 1.2763(3) 0.3185(2) 0.0721(13) Uani 1 1 d .
S41P S 0.0000 1.0000 0.3352(3) 0.0419(15) Uani 1 3 d S
N1 N 0.7553(19) 1.0174(15) 0.2063(8) 0.126(8) Uani 1 1 d D
N2 N 0.2376(11) 0.9951(13) -0.0254(7) 0.093(6) Uani 1 1 d D
C11 C 0.714(4) 1.080(4) 0.2146(13) 0.29(3) Uani 1 1 d D
C12 C 0.669(4) 1.122(4) 0.1768(14) 0.32(3) Uiso 1 1 d D
C13 C 0.6581(19) 1.069(2) 0.1239(12) 0.151(13) Uani 1 1 d D
C14 C 0.687(3) 0.993(3) 0.1154(13) 0.22(2) Uani 1 1 d D
C15 C 0.713(3) 0.948(2) 0.1615(12) 0.204(19) Uani 1 1 d D
C21 C 0.3421(13) 1.0575(17) -0.0306(9) 0.143(12) Uani 1 1 d D
C22 C 0.384(2) 1.1098(18) 0.0222(9) 0.142(10) Uiso 1 1 d D
C23 C 0.3589(19) 1.042(2) 0.0705(11) 0.186(16) Uani 1 1 d D
C24 C 0.2503(18) 0.979(2) 0.0734(10) 0.174(17) Uani 1 1 d D
C25 C 0.2154(17) 0.9283(15) 0.0195(9) 0.104(7) Uani 1 1 d D
C3 C 0.4194(19) 1.012(3) 0.1029(18) 0.24(5) Uani 0.50 1 d PD
C2 C 0.5221(19) 1.094(2) 0.1099(11) 0.163(15) Uani 1 1 d D
C1 C 0.5492(19) 1.017(2) 0.1179(10) 0.147(12) Uani 1 1 d D
N3 N -0.0676(14) 0.5513(15) -0.1270(8) 0.066(6) Uani 0.67 1 d PD
C31 C -0.049(3) 0.597(2) -0.0739(9) 0.105(13) Uani 0.67 1 d PD
C32 C 0.020(3) 0.572(3) -0.0462(16) 0.22(4) Uani 0.67 1 d PD
C33 C 0.105(3) 0.579(3) -0.0771(18) 0.14(2) Uani 0.67 1 d PD
C34 C 0.080(3) 0.539(3) -0.1340(17) 0.139(17) Uani 0.67 1 d PD
C35 C 0.0150(19) 0.570(3) -0.1607(11) 0.109(13) Uani 0.67 1 d PD
C4 C 0.162(4) 0.684(3) -0.060(2) 0.15(5) Uani 0.33 1 d PD
C5 C 0.264(3) 0.720(4) -0.081(2) 0.19(6) Uani 0.33 1 d PD
N4 N 0.3333 0.6667 0.1565(19) 0.18(2) Uani 1 3 d S
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'
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'
In In -0.7276 1.3100 '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'
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
S23T In1T S23T 112.61(11) 2_665 .
S23T In1T S23T 112.62(11) 2_665 3_565
S23T In1T S23T 112.61(11) . 3_565
S23T In1T S11T 106.11(12) 2_665 .
S23T In1T S11T 106.11(12) . .
S23T In1T S11T 106.11(12) 3_565 .
S11P In1P S21P 105.51(11) . 3_465
S11P In1P S21P 105.51(11) . 2_675
S21P In1P S21P 113.12(9) 3_465 2_675
S11P In1P S21P 105.51(11) . .
S21P In1P S21P 113.12(9) 3_465 .
S21P In1P S21P 113.12(9) 2_675 .
S21T In2T S23T 110.33(18) . .
S21T In2T S22T 113.97(18) . 2_665
S23T In2T S22T 110.36(19) . 2_665
S21T In2T S22T 99.04(16) . .
S23T In2T S22T 111.47(18) . .
S22T In2T S22T 111.3(2) 2_665 .
S22P In2P S22P 114.84(9) 3_465 .
S22P In2P S22P 114.84(9) 3_465 2_675
S22P In2P S22P 114.84(9) . 2_675
S22P In2P S41P 103.35(13) 3_465 .
S22P In2P S41P 103.35(13) . .
S22P In2P S41P 103.35(13) 2_675 .
S21T In3P S24P 109.77(16) . 3_465
S21T In3P S23P 111.38(18) . .
S24P In3P S23P 112.83(18) 3_465 .
S21T In3P S22P 103.57(17) . .
S24P In3P S22P 106.73(17) 3_465 .
S23P In3P S22P 112.07(17) . .
S24P In4P S23P 113.11(18) . .
S24P In4P S21P 112.51(17) . .
S23P In4P S21P 109.64(16) . .
S24P In4P S41P 106.23(16) . .
S23P In4P S41P 108.29(13) . .
S21P In4P S41P 106.73(18) . .
In1P S21P In4P 104.81(16) . .
In3P S21T In2T 105.97(18) . .
In2P S22P In3P 111.30(19) . .
In2T S22T In2T 105.93(19) 3_565 .
In4P S23P In3P 105.67(16) . .
In1T S23T In2T 104.82(19) . .
In4P S24P In3P 107.60(18) . 2_675
In4P S41P In4P 109.57(15) 2_675 .
In4P S41P In4P 109.57(15) 2_675 3_465
In4P S41P In4P 109.57(15) . 3_465
In4P S41P In2P 109.38(15) 2_675 .
In4P S41P In2P 109.37(15) . .
In4P S41P In2P 109.38(15) 3_465 .
C11 N1 C15 115(3) . .
C25 N2 C21 110.1(16) . .
N1 C11 C12 133(3) . .
C13 C12 C11 104(3) . .
C14 C13 C1 106(3) . .
C14 C13 C12 125(2) . .
C1 C13 C12 100(3) . .
C15 C14 C13 123(3) . .
N1 C15 C14 110(2) . .
N2 C21 C22 110(2) . .
C21 C22 C23 113(2) . .
C3 C23 C24 118(2) . .
C3 C23 C22 131(3) . .
C24 C23 C22 109(2) . .
C25 C24 C23 108(2) . .
N2 C25 C24 113(2) . .
C23 C3 C2 111(2) . .
C3 C2 C1 86(2) . .
C13 C1 C2 106(2) . .
C31 N3 C35 118(3) . .
N3 C31 C32 106(2) . .
C31 C32 C33 120(3) . .
C34 C33 C32 114(3) . .
C34 C33 C4 128(4) . .
C32 C33 C4 88(3) . .
C33 C34 C35 110(3) . .
N3 C35 C34 113(3) . .
C5 C4 C33 105(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1T S23T 2.433(5) 2_665
In1T S23T 2.433(5) .
In1T S23T 2.433(5) 3_565
In1T S11T 2.480(10) .
In1P S11P 2.446(10) .
In1P S21P 2.450(4) 3_465
In1P S21P 2.450(4) 2_675
In1P S21P 2.450(4) .
In2T S21T 2.439(5) .
In2T S23T 2.457(5) .
In2T S22T 2.461(5) 2_665
In2T S22T 2.492(5) .
In2P S22P 2.412(5) 3_465
In2P S22P 2.412(5) .
In2P S22P 2.412(4) 2_675
In2P S41P 2.613(7) .
In3P S21T 2.408(5) .
In3P S24P 2.467(5) 3_465
In3P S23P 2.478(5) .
In3P S22P 2.483(5) .
In4P S24P 2.422(5) .
In4P S23P 2.430(4) .
In4P S21P 2.450(5) .
In4P S41P 2.546(3) .
S22T In2T 2.461(5) 3_565
S24P In3P 2.467(5) 2_675
S41P In4P 2.545(3) 2_675
S41P In4P 2.546(3) 3_465
N1 C11 1.484(10) .
N1 C15 1.487(10) .
N2 C25 1.476(10) .
N2 C21 1.482(10) .
C11 C12 1.541(10) .
C12 C13 1.539(10) .
C13 C14 1.535(10) .
C13 C1 1.535(10) .
C14 C15 1.529(10) .
C21 C22 1.534(10) .
C22 C23 1.545(10) .
C23 C3 1.532(10) .
C23 C24 1.533(10) .
C24 C25 1.530(10) .
C3 C2 1.537(10) .
C2 C1 1.542(10) .
N3 C31 1.479(10) .
N3 C35 1.480(10) .
C31 C32 1.533(10) .
C32 C33 1.535(10) .
C33 C34 1.535(10) .
C33 C4 1.539(10) .
C34 C35 1.538(10) .
C4 C5 1.539(10) .
