Ion-pair complexes of Schiff base Fe(iii) cations and complex anions
Nemec, Ivan; Zoufalý, Pavel; Jewula, Pawel; Antal, Peter; Linert, Wolfgang; Herchel, Radovan; New Journal of Chemistry 43 (2019) 4937–; doi:10.1039/C9NJ00192A

data_7058198
_publ_section_title
;
 Ion-pair complexes of Schiff base Fe(iii) cations and complex anions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4937
_journal_paper_doi               10.1039/C9NJ00192A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C46 H44 Co Fe N6 O9'
_chemical_formula_weight         939.65
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_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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-01-11 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
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_cell_volume                     2048.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
'Rotation method data acquisition using omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.526
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm'
;
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.2
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_refine_ls_R_factor_all          0.0622
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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^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5655
_reflns_number_total             8052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00192a2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7058195--7058198.cif.'
_cod_database_code               7058198
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72794