[Li~6~(C~2~N~2~H~8~)~11.5~][Fe~4~Se~8~]: the first lithium-containing chalcogenidotetraferrate synthesized in solution
Fuss, Friederike; Thiele, Günther; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902201060X

data_2244216
_publ_section_title
;
 [Li~6~(C~2~N~2~H~8~)~11.5~][Fe~4~Se~8~]: the first lithium-containing
 chalcogenidotetraferrate synthesized in solution
;
_journal_coeditor_code           JQ2021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902201060X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Li6 (C2 H8 N2)11.5] [Fe4 Se8]'
_chemical_formula_moiety         'C23 H92 Fe4 Li6 N23 Se8'
_chemical_formula_sum            'C23 H92 Fe4 Li6 N23 Se8'
_chemical_formula_weight         1587.91
_chemical_name_systematic
;
Poly[[tricosa(\m-ethylenediamine)dodecalithium]
bis[octaselenidotetraferrate(II/III)]]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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SAINT (Bruker, 2016)
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APEX4 (Bruker, 2021)
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SAINT (Bruker, 2016)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL  (Sheldrick, 2015b)
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<i>SHELXT2018/2</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      100.00
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         25.516
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3232
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'dark black'
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_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
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_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10708
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0295
_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^)+11.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                9144
_reflns_number_total             10708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2021sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2890.9(11)
_cod_database_code               2244216
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.195
_shelx_hkl_checksum              57886
_shelx_res_checksum              23002
_cod_database_fobs_code 2244216