Triethanolaminate iron perchlorate revisited: change of space group, chemical composition and oxidation states in [Fe~7~(tea)~3~(tea-H)~3~](ClO~4~)~2~ (tea-H~3~ is triethanolamine)
van der Horn, Jitschaq A.; Lutz, Martin; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229617018460

data_2020879
_publ_section_title
;
 Triethanolaminate iron perchlorate revisited: change of space group,
 chemical composition and oxidation states in
 [Fe~7~(tea)~3~(tea-H)~3~](ClO~4~)~2~ (tea-H~3~ is triethanolamine)
;
_journal_coeditor_code           QF3003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018460
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe7 (C6 H12 N O3)3 (C6 H13 N O3)3] (Cl O4)2'
_chemical_formula_moiety         'C36 H75 Fe7 N6 O18 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C36 H75 Cl2 Fe7 N6 O26'
_chemical_formula_weight         1469.87
_chemical_name_systematic
;
Tris[<i>N</i>-(2-hydroxyethyl)-2,2'-iminodiiethanolato]tris(2,2',2''-\
nitrilotriethanolato)tetrairon(II)triiron(III) bis(perchlorate)
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   22.0884(6)
_cell_length_c                   22.0884(6)
_cell_measurement_reflns_used    104201
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.24773
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_computing_cell_refinement
;
PEAKREF (Schreurs, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
EVAL15 (Schreurs <i>et al.</i>, 2010) and SADABS (Sheldrick,
2014)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            211368
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.047
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2014)
;
_exptl_crystal_colour            black
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_exptl_crystal_description       block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0318P)^2^+4.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                6121
_reflns_number_total             7962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3003sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        10776.9(8)
_cod_database_code               2020879
_cod_database_fobs_code          2020879
_shelx_hkl_checksum              49704
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