A new supramolecular tecton: the crucial impact of the polycation charge and geometry of H-bonds on the structure and properties of halometallates in the solid state.
Shestimerova, Tatiana A.; Medved'ko, Aleksei V.; Bykov, Mikhail A.; Kalinin, Mikhail A.; Metlin, Mikhail T.; Taydakov, Ilya V.; Gontcharenko, Victoria E.; Wei, Zheng; Dikarev, Evgeny V.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6983–6992; doi:10.1039/d5dt00318k

data_7718421
_publ_section_title
;
 A new supramolecular tecton: the crucial impact of the polycation charge
 and geometry of H-bonds on the structure and properties of halometallates
 in the solid state.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6983
_journal_page_last               6992
_journal_paper_doi               10.1039/d5dt00318k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C10 H27 Bi I6 N3 O3'
_chemical_formula_weight         1207.72
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   11.478(2)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         30.623
_diffrn_reflns_theta_min         2.907
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_exptl_crystal_density_diffrn    3.100
_exptl_crystal_F_000             2132
_refine_diff_density_max         1.590
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_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0066P)^2^+32.6441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
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_reflns_number_gt                3531
_reflns_number_total             4231
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7718420--7718421.cif.'
_cod_database_code               7718421
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60263
_shelx_hkl_checksum              10634