Novel Cyclen-Polyiodide Complexes: A Reappraisal of I-I Covalent and Secondary Bond Limits
Savastano, Matteo; Bazzicalupi, Carla; Bianchi, Antonio; Dalton Transactions  (2022) –; doi:10.1039/D2DT00185C

data_7709619
_publ_section_title
;
 Novel Cyclen-Polyiodide Complexes: A Reappraisal of I-I Covalent and
 Secondary Bond Limits
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00185C
_journal_year                    2022
_chemical_formula_sum            'C16 H44 I16 N8'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
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_cell_angle_beta                 94.564(3)
_cell_angle_gamma                90
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_cell_length_c                   17.219(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.133
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0784
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_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^+110.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             10080
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        4916.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709619
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              28195
_shelx_hkl_checksum              38907