Polymeric polyiodo-chlorotellurates(iv): new supramolecular hybrids in halometalate chemistry
Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maxim N.; Novikov, Alexander S.; Adonin, Sergey A.; CrystEngComm 26 (2024) 2018–2024; doi:10.1039/D4CE00088A

data_7248279
_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         'Cl6 Te, I2, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Cl6 I2 N2 Te'
_chemical_formula_weight         754.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9466(9)
_cell_length_b                   9.6814(5)
_cell_length_c                   13.3524(7)
_cell_measurement_reflns_used    7892
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.46
_cell_volume                     2075.15(19)
_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_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.7382.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+1.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2627
_reflns_number_total             3163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00088a2.cif
_cod_data_source_block           nk1150
_cod_depositor_comments
'Adding full bibliography for 7248275--7248279.cif.'
_cod_database_code               7248279
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.482
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N1A)=Sof(H0A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(N1)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H0), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), N1A(H0A), C1A(H1A), C2A(H2A),
 C3A(H3A), C4A(H4A), C5A(H5A)
;
_shelx_res_checksum              94797
_olex2_submission_special_instructions 'No special instructions were received'