Synthesis and characterization of an Fe(i) cage complex with high stability towards strong H-acids.
Voloshin, Yan Z.; Novikov, Valentin V.; Nelyubina, Yulia V.; Belov, Alexander S.; Roitershtein, Dmitrii M.; Savitsky, Anton; Mokhir, Andriy; Sutter, Jörg; Miehlich, Matthias E.; Meyer, Karsten; Chemical communications (Cambridge, England) 54 (2018) 3436–3439; doi:10.1039/c7cc09611a

data_7121217
_publ_section_title
;
 Synthesis and characterization of an Fe(i) cage complex with high
 stability towards strong H-acids.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3436
_journal_page_last               3439
_journal_paper_doi               10.1039/c7cc09611a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C14 H18 B2 Cl6 Fe N6 O6, C20 H40 K O8'
_chemical_formula_sum            'C34 H58 B2 Cl6 Fe K N6 O14'
_chemical_formula_weight         1104.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                76.882(2)
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_cell_angle_gamma                62.072(2)
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_cell_measurement_reflns_used    6664
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2434.3(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
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_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            black
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_exptl_crystal_description       prism
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0866
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_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^)+(0.0930P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11270
_reflns_number_total             14192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09611a2.cif
_cod_data_source_block           Fe1order
_cod_depositor_comments
'Adding full bibliography for 7121217--7121218.cif.'
_cod_original_cell_volume        2434.2(5)
_cod_database_code               7121217
_shelx_estimated_absorpt_t_min   0.769
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_shelx_res_checksum              56306