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#$Date: 2024-04-05 02:08:03 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248278.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_7248278
loop_
_publ_author_name
'Korobeynikov, Nikita A.'
'Usoltsev, Andrey N.'
'Sokolov, Maxim N.'
'Novikov, Alexander S.'
'Adonin, Sergey A.'
_publ_section_title
;
 Polymeric polyiodo-chlorotellurates(iv): new supramolecular hybrids in
 halometalate chemistry
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2018
_journal_page_last               2024
_journal_paper_doi               10.1039/D4CE00088A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(I), Cl6 Te, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Cl6 I2 N2 Te'
_chemical_formula_weight         782.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8598(11)
_cell_length_b                   7.4112(5)
_cell_length_c                   17.6492(11)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.35
_cell_volume                     2298.2(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.581
_diffrn_reflns_theta_min         2.318
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.678
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.6906.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.135
_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     216
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0085P)²+3.1029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5821
_reflns_number_total             7664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00088a2.cif
_cod_data_source_block           nk1015_a
_cod_depositor_comments
'Adding full bibliography for 7248275--7248279.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7248278
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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_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
I1 I 0.05507(2) 0.40454(3) 0.31330(2) 0.03461(6) Uani 1 1 d . . . . .
I2 I 0.45080(2) 0.70440(3) 0.29989(2) 0.03651(6) Uani 1 1 d . . . . .
Te1 Te 0.25073(2) 0.77880(3) 0.52242(2) 0.02141(4) Uani 1 1 d . . . . .
Cl1 Cl 0.33858(4) 0.78145(12) 0.41784(5) 0.03569(18) Uani 1 1 d . . . . .
Cl2 Cl 0.31590(5) 1.03532(12) 0.58962(6) 0.0445(2) Uani 1 1 d . . . . .
Cl3 Cl 0.15917(4) 0.76502(12) 0.61053(4) 0.03265(17) Uani 1 1 d . . . . .
Cl4 Cl 0.16092(5) 0.98644(12) 0.43755(5) 0.03662(19) Uani 1 1 d . . . . .
Cl5 Cl 0.34128(4) 0.57793(11) 0.61261(4) 0.03258(17) Uani 1 1 d . . . . .
Cl6 Cl 0.18709(4) 0.47160(10) 0.45795(4) 0.02839(16) Uani 1 1 d . . . . .
N1 N 0.34979(16) 0.2996(4) 0.42552(17) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.14851(18) 0.2946(4) 0.61418(17) 0.0365(7) Uani 1 1 d . . . . .
C1 C 0.34467(18) 0.2537(4) 0.35121(19) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.4147(2) 0.2947(5) 0.4771(2) 0.0447(9) Uani 1 1 d . . . . .
H2 H 0.415051 0.330238 0.528881 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4800(2) 0.2385(5) 0.4550(2) 0.0474(10) Uani 1 1 d . . . . .
H3 H 0.526337 0.233391 0.491006 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4775(2) 0.1890(5) 0.3793(2) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.522575 0.149320 0.362856 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4099(2) 0.1968(5) 0.3274(2) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.408531 0.162918 0.275219 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2690(2) 0.2675(6) 0.3010(2) 0.0495(10) Uani 1 1 d . . . . .
H6A H 0.272356 0.224821 0.249167 0.074 Uiso 1 1 calc R U . . .
H6B H 0.252123 0.393540 0.298378 0.074 Uiso 1 1 calc R U . . .
H6C H 0.232291 0.193186 0.322234 0.074 Uiso 1 1 calc R U . . .
C7 C 0.07861(19) 0.2226(4) 0.60676(19) 0.0324(7) Uani 1 1 d . . . . .
C8 C 0.0614(2) 0.1308(5) 0.6694(2) 0.0410(9) Uani 1 1 d . . . . .
H8 H 0.012712 0.076784 0.666515 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1141(2) 0.1173(5) 0.7355(2) 0.0450(9) Uani 1 1 d . . . . .
H9 H 0.102117 0.051298 0.777884 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1845(2) 0.1980(5) 0.7417(2) 0.0430(9) Uani 1 1 d . . . . .
H10 H 0.220447 0.193019 0.788393 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2010(2) 0.2851(5) 0.6788(2) 0.0413(8) Uani 1 1 d . . . . .
H11 H 0.249489 0.339156 0.680607 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0254(2) 0.2464(5) 0.5326(2) 0.0470(9) Uani 1 1 d . . . . .
H12A H 0.044275 0.179033 0.492132 0.071 Uiso 1 1 calc R U . . .
H12B H 0.021851 0.374789 0.519149 0.071 Uiso 1 1 calc R U . . .
H12C H -0.025021 0.201182 0.537661 0.071 Uiso 1 1 calc R U . . .
H1 H 0.311(2) 0.333(6) 0.439(3) 0.071 Uiso 1 1 d . U . . .
H2A H 0.162(2) 0.350(6) 0.577(2) 0.071 Uiso 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Cl1 Te1 Cl6 88.26(3) . . ?
Cl2 Te1 Cl1 92.47(3) . . ?
Cl2 Te1 Cl3 92.21(3) . . ?
Cl2 Te1 Cl4 90.60(3) . . ?
Cl2 Te1 Cl5 87.54(3) . . ?
Cl2 Te1 Cl6 174.23(3) . . ?
Cl3 Te1 Cl1 174.57(3) . . ?
Cl3 Te1 Cl4 88.66(3) . . ?
Cl3 Te1 Cl5 90.01(3) . . ?
Cl3 Te1 Cl6 87.36(3) . . ?
Cl4 Te1 Cl1 88.54(3) . . ?
Cl4 Te1 Cl5 177.68(3) . . ?
Cl4 Te1 Cl6 95.14(3) . . ?
Cl5 Te1 Cl1 92.94(3) . . ?
Cl5 Te1 Cl6 86.70(3) . . ?
C1 N1 H1 117(3) . . ?
C2 N1 C1 123.8(3) . . ?
C2 N1 H1 119(3) . . ?
C7 N2 H2A 120(3) . . ?
C11 N2 C7 123.9(3) . . ?
C11 N2 H2A 116(3) . . ?
N1 C1 C5 117.6(3) . . ?
N1 C1 C6 117.5(3) . . ?
C5 C1 C6 124.8(3) . . ?
N1 C2 H2 120.2 . . ?
N1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C1 C5 C4 119.9(3) . . ?
C1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 117.1(3) . . ?
N2 C7 C12 118.4(3) . . ?
C8 C7 C12 124.5(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.1 . . ?
N2 C11 C10 119.9(3) . . ?
N2 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I1 2.6991(4) 2 ?
I2 I2 2.7018(5) 2_655 ?
Te1 Cl1 2.6282(8) . ?
Te1 Cl2 2.4250(9) . ?
Te1 Cl3 2.4525(7) . ?
Te1 Cl4 2.5145(8) . ?
Te1 Cl5 2.5381(8) . ?
Te1 Cl6 2.7030(8) . ?
N1 C1 1.342(4) . ?
N1 C2 1.339(4) . ?
N1 H1 0.82(4) . ?
N2 C7 1.342(4) . ?
N2 C11 1.341(5) . ?
N2 H2A 0.85(4) . ?
C1 C5 1.375(4) . ?
C1 C6 1.481(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.379(5) . ?
C7 C12 1.483(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C5 C4 -0.1(5) . . . . ?
N1 C2 C3 C4 0.4(6) . . . . ?
N2 C7 C8 C9 0.5(5) . . . . ?
C1 N1 C2 C3 -0.8(6) . . . . ?
C2 N1 C1 C5 0.6(5) . . . . ?
C2 N1 C1 C6 -179.6(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C1 -0.2(6) . . . . ?
C6 C1 C5 C4 -179.9(3) . . . . ?
C7 N2 C11 C10 0.2(6) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -2.7(6) . . . . ?
C9 C10 C11 N2 1.8(6) . . . . ?
C11 N2 C7 C8 -1.4(5) . . . . ?
C11 N2 C7 C12 178.6(3) . . . . ?
C12 C7 C8 C9 -179.5(4) . . . . ?
