#------------------------------------------------------------------------------
#$Date: 2023-12-12 16:36:04 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/09/4000975.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_4000975
loop_
_publ_author_name
'Zhang, Qichun'
'Chung, In'
'Jang, Joon I.'
'Ketterson, John B.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 A Polar and Chiral Indium Telluride Featuring Supertetrahedral T2
 Clusters and Nonlinear Optical Second Harmonic Generation
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              12
_journal_paper_doi               10.1021/cm8027516
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C11 H44 In6 N11 Te9'
_chemical_formula_weight         2167.89
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                   11.6147(2)
_cell_length_b                   11.6147(2)
_cell_length_c                   51.9135(15)
_cell_measurement_reflns_used    23365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.17
_cell_volume                     6064.9(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from ω scan'
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14038
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count 0.3
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    9.750
_exptl_absorpt_correction_T_max  0.5222
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.455
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+942.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                3399
_reflns_number_total             3777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8027516_si_002.cif
_cod_data_source_block           1s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(1)
_cod_database_code               4000975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
In1 In 2.14705(14) 1.14292(14) 0.00394(3) 0.0267(5) Uani 1 1 d .
In2 In 2.46740(14) 1.81770(14) 0.07447(2) 0.0203(5) Uani 1 1 d .
In3 In 2.28897(14) 1.57357(13) 0.01394(3) 0.0191(5) Uani 1 1 d .
In4 In 2.71411(13) 1.86911(14) 0.01510(3) 0.0215(5) Uani 1 1 d .
In5 In 2.41482(13) 1.98706(13) 0.00889(3) 0.0186(5) Uani 1 1 d .
In6 In 1.80295(14) 1.48619(15) 0.08034(3) 0.0274(5) Uani 1 1 d .
Te1 Te 1.94779(13) 0.88652(14) -0.00201(3) 0.0347(5) Uani 1 1 d .
Te2 Te 2.38953(13) 1.19271(14) -0.01315(2) 0.0301(5) Uani 1 1 d .
Te3 Te 2.08118(14) 1.33476(13) -0.00509(3) 0.0282(5) Uani 1 1 d .
Te4 Te 2.72229(13) 1.86925(14) 0.06894(3) 0.0266(5) Uani 1 1 d .
Te5 Te 2.26391(13) 1.56178(13) 0.06782(2) 0.0246(5) Uani 1 1 d .
Te6 Te 2.42048(13) 2.02113(13) 0.06248(2) 0.0234(5) Uani 1 1 d .
Te7 Te 2.53396(12) 1.61018(14) -0.00075(2) 0.0211(5) Uani 1 1 d .
Te8 Te 2.20919(13) 1.74231(13) -0.00590(3) 0.0227(5) Uani 1 1 d .
Te9 Te 2.66249(13) 2.04836(15) -0.00942(3) 0.0348(5) Uani 1 1 d .
N4 N 1.6628(12) 1.5189(13) 0.0555(3) 0.005(4) Uiso 1 1 d .
H4A H 1.6738 1.5997 0.0591 0.006 Uiso 1 1 calc R
H4B H 1.6844 1.5187 0.0389 0.006 Uiso 1 1 calc R
N21 N 2.4571(17) 1.8288(18) 0.1187(3) 0.037(5) Uiso 1 1 d .
H21A H 2.4717 1.7664 0.1258 0.045 Uiso 1 1 calc R
H21B H 2.5227 1.9087 0.1241 0.045 Uiso 1 1 calc R
C21 C 2.3268(19) 1.8091(19) 0.1285(4) 0.025(5) Uiso 1 1 d .
H21C H 2.2588 1.7864 0.1167 0.029 Uiso 1 1 calc R
N6 N 1.8982(19) 1.691(2) 0.1033(4) 0.050(6) Uiso 1 1 d .
H6A H 1.8501 1.7311 0.1007 0.060 Uiso 1 1 calc R
H6B H 1.8997 1.6763 0.1203 0.060 Uiso 1 1 calc R
N5 N 1.9775(16) 1.6189(16) 0.0576(3) 0.031(5) Uiso 1 1 d .
H5A H 2.0438 1.6023 0.0610 0.037 Uiso 1 1 calc R
H5B H 1.9579 1.6037 0.0407 0.037 Uiso 1 1 calc R
N11 N 2.1998(18) 1.1927(19) 0.0481(3) 0.043(6) Uiso 1 1 d .
H11A H 2.2668 1.1782 0.0522 0.052 Uiso 1 1 calc R
H11B H 2.2282 1.2794 0.0508 0.052 Uiso 1 1 calc R
N2 N 1.7594(17) 1.3087(18) 0.0575(4) 0.045(6) Uiso 1 1 d .
H2A H 1.6802 1.2391 0.0620 0.054 Uiso 1 1 calc R
H2B H 1.7580 1.3245 0.0405 0.054 Uiso 1 1 calc R
N22 N 2.353(2) 1.763(2) 0.1697(5) 0.090(9) Uiso 1 1 d .
H22A H 2.3909 1.7288 0.1609 0.108 Uiso 1 1 calc R
H22B H 2.3503 1.7573 0.1863 0.108 Uiso 1 1 calc R
C6 C 2.028(2) 1.770(2) 0.0939(4) 0.042(7) Uiso 1 1 d .
H6C H 2.0855 1.7394 0.1007 0.050 Uiso 1 1 calc R
H6D H 2.0626 1.8619 0.0993 0.050 Uiso 1 1 calc R
N1 N 1.9163(19) 1.3998(19) 0.1023(4) 0.049(6) Uiso 1 1 d .
H1A H 2.0036 1.4463 0.0986 0.059 Uiso 1 1 calc R
H1B H 1.9061 1.4035 0.1194 0.059 Uiso 1 1 calc R
C3 C 1.527(2) 1.449(2) 0.0908(4) 0.042(7) Uiso 1 1 d .
H3C H 1.4867 1.4915 0.0988 0.051 Uiso 1 1 calc R
C5 C 2.022(2) 1.7604(19) 0.0636(4) 0.024(6) Uiso 1 1 d .
H5C H 1.9595 1.7850 0.0568 0.029 Uiso 1 1 calc R
H5D H 2.1089 1.8186 0.0562 0.029 Uiso 1 1 calc R
C2 C 1.880(2) 1.279(2) 0.0641(4) 0.040(7) Uiso 1 1 d .
H2C H 1.8668 1.1973 0.0562 0.047 Uiso 1 1 calc R
H2D H 1.9667 1.3522 0.0593 0.047 Uiso 1 1 calc R
C4 C 1.517(3) 1.415(3) 0.0593(6) 0.086(11) Uiso 1 1 d .
H4C H 1.4972 1.3250 0.0557 0.103 Uiso 1 1 calc R
H4D H 1.4564 1.4351 0.0501 0.103 Uiso 1 1 calc R
N3 N 1.615(3) 1.401(3) 0.1051(5) 0.100(10) Uiso 1 1 d .
H3A H 1.5739 1.3116 0.1056 0.119 Uiso 1 1 calc R
H3B H 1.6343 1.4330 0.1212 0.119 Uiso 1 1 calc R
C1 C 1.861(3) 1.266(3) 0.0942(5) 0.060(8) Uiso 1 1 d .
H1C H 1.7677 1.2137 0.0987 0.072 Uiso 1 1 calc R
H1D H 1.9083 1.2248 0.1017 0.072 Uiso 1 1 calc R
C22 C 2.297(2) 1.825(2) 0.1578(4) 0.041(7) Uiso 1 1 d .
H22C H 2.3388 1.9173 0.1628 0.049 Uiso 1 1 calc R
H22D H 2.2026 1.7813 0.1612 0.049 Uiso 1 1 calc R
C11 C 2.084(3) 1.111(3) 0.0656(6) 0.077(10) Uiso 1 1 d .
H11C H 2.0599 1.0190 0.0634 0.093 Uiso 1 1 calc R
H11D H 2.0098 1.1197 0.0594 0.093 Uiso 1 1 calc R
C12 C 2.097(3) 1.140(3) 0.0945(5) 0.065(9) Uiso 1 1 d .
H12A H 2.1073 1.2266 0.0982 0.078 Uiso 1 1 calc R
H12B H 2.0219 1.0723 0.1040 0.078 Uiso 1 1 calc R
N12 N 2.214(3) 1.137(3) 0.1002(6) 0.106(11) Uiso 1 1 d .
H12C H 2.2556 1.1219 0.0881 0.127 Uiso 1 1 calc R
H12D H 2.2445 1.1511 0.1157 0.127 Uiso 1 1 calc R
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
N11 In1 Te2 98.6(5) . .
N11 In1 Te1 110.6(4) . .
Te2 In1 Te1 114.70(8) . .
N11 In1 Te3 96.4(6) . .
Te2 In1 Te3 116.87(6) . .
Te1 In1 Te3 116.12(7) . .
N21 In2 Te4 100.0(5) . .
N21 In2 Te5 98.4(4) . .
Te4 In2 Te5 118.53(8) . .
N21 In2 Te6 98.0(6) . .
Te4 In2 Te6 116.59(6) . .
Te5 In2 Te6 118.01(7) . .
Te8 In3 Te7 118.29(6) . .
Te8 In3 Te3 98.24(6) . .
Te7 In3 Te3 111.52(7) . .
Te8 In3 Te5 110.12(7) . .
Te7 In3 Te5 110.84(7) . .
Te3 In3 Te5 106.67(6) . .
Te9 In4 Te1 111.93(6) . 1_665
Te9 In4 Te7 110.43(7) . .
Te1 In4 Te7 99.41(7) 1_665 .
Te9 In4 Te4 118.84(8) . .
Te1 In4 Te4 106.81(7) 1_665 .
Te7 In4 Te4 107.57(6) . .
Te8 In5 Te9 115.07(7) . .
Te8 In5 Te2 111.14(7) . 1_565
Te9 In5 Te2 100.35(6) . 1_565
Te8 In5 Te6 111.66(6) . .
Te9 In5 Te6 110.90(6) . .
Te2 In5 Te6 106.90(7) 1_565 .
N5 In6 N2 93.8(7) . .
N5 In6 N4 93.8(6) . .
N2 In6 N4 90.2(7) . .
N5 In6 N3 163.5(10) . .
N2 In6 N3 100.0(9) . .
N4 In6 N3 77.3(9) . .
N5 In6 N1 92.6(7) . .
N2 In6 N1 77.0(8) . .
N4 In6 N1 166.0(6) . .
N3 In6 N1 99.3(10) . .
N5 In6 N6 76.2(7) . .
N2 In6 N6 167.7(7) . .
N4 In6 N6 97.6(7) . .
N3 In6 N6 91.0(9) . .
N1 In6 N6 96.0(8) . .
In1 Te1 In4 108.04(8) . 1_445
In1 Te2 In5 102.98(6) . 1_545
In1 Te3 In2 107.09(7) . .
In3 Te7 In4 104.09(7) . .
In3 Te8 In5 101.75(6) . .
In2 Te5 In3 93.46(5) . .
In2 Te4 In4 94.14(6) . .
In2 Te6 In5 95.97(7) . .
In4 Te9 In5 103.80(6) . .
C4 N4 In6 113.8(17) . .
C21 N21 In3 113.9(13) . .
N21 C21 C22 124.4(18) . .
C6 N6 In6 107.2(16) . .
C5 N5 In6 110.7(13) . .
C11 N11 In1 113.0(14) . .
C2 N2 In6 105.2(12) . .
N6 C6 C5 107.7(17) . .
C1 N1 In6 106.6(17) . .
N3 C3 C4 111(3) . .
N5 C5 C6 105.6(17) . .
C1 C2 N2 98(2) . .
N4 C4 C3 91.0(18) . .
C3 N3 In6 103.2(16) . .
N1 C1 C2 103(2) . .
N22 C22 C21 101(2) . .
N11 C11 C12 120(2) . .
N12 C12 C11 101(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N11 2.370(18) .
In1 Te2 2.725(2) .
In1 Te1 2.7254(18) .
In1 Te3 2.734(3) .
In2 N21 2.309(18) .
In2 Te4 2.726(2) .
In2 Te5 2.7415(17) .
In2 Te6 2.749(3) .
In3 Te8 2.753(2) .
In3 Te7 2.766(2) .
In3 Te3 2.7928(17) .
In3 Te8 2.8080(19) .
In4 Te9 2.750(3) .
In4 Te1 2.765(2) 1_665
In4 Te7 2.7941(18) .
In4 Te4 2.797(2) .
In5 Te8 2.7542(17) .
In5 Te9 2.764(2) .
In5 Te2 2.793(2) 1_565
In5 Te6 2.8061(18) .
In6 N5 2.182(16) .
In6 N2 2.21(2) .
In6 N4 2.252(16) .
In6 N3 2.29(3) .
In6 N1 2.32(2) .
In6 N6 2.38(2) .
Te1 In4 2.765(2) 1_445
Te2 In5 2.793(2) 1_545
N4 C4 1.52(3) .
N21 C21 1.50(3) .
C21 C22 1.59(3) .
N6 C6 1.40(3) .
N5 C5 1.49(3) .
N11 C11 1.50(3) .
N2 C2 1.64(4) .
N22 C22 1.33(4) .
C6 C5 1.58(3) .
N1 C1 1.42(3) .
C3 N3 1.58(4) .
C3 C4 1.67(4) .
C2 C1 1.57(3) .
C11 C12 1.53(4) .
C12 N12 1.40(5) .
