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_7248278
_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 \l/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/[\s^2^(Fo^2^)+(0.0085P)^2^+3.1029P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              8235
_olex2_submission_special_instructions 'No special instructions were received'