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_7709620
_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            'C8 H22 I4 N4'
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_space_group_name_Hall           '-P 2ybc'
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_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_gamma                90
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_cell_measurement_theta_min      2.55
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_correction_T_max  0.7471
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            reddish-brown
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_exptl_crystal_description       prismatic
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_refine_ls_R_factor_all          0.0541
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_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+9.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0986
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1844.7(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709620
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11775
_shelx_hkl_checksum              8595