Binding of ligands containing carbonyl and phenol groups to iron(iii): new Fe6, Fe10 and Fe12 coordination clusters.
Kitos, Alexandros A.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Escuer, Albert; Nastopoulos, Vassilios; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3240–3251; doi:10.1039/c6dt04830g

data_7042046
_publ_section_title
;
 Binding of ligands containing carbonyl and phenol groups to iron(iii):
 new Fe6, Fe10 and Fe12 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3240
_journal_page_last               3251
_journal_paper_doi               10.1039/c6dt04830g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C81 H108 Fe12 O38, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C81 H112 Cl2 Fe12 O48'
_chemical_formula_weight         2594.80
_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   geom
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;
2016-12-07 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                60.820(5)
_cell_angle_beta                 71.422(4)
_cell_angle_gamma                72.941(4)
_cell_formula_units_Z            1
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_cell_length_b                   17.2702(9)
_cell_length_c                   17.4391(9)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
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_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002); DIAMOND (Brandenburg, 2014); 
X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
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_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24309
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
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_refine_ls_number_reflns         11121
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1082P)^2^+8.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7495
_reflns_number_total             11121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04830g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042046--7042050.cif.'
_cod_database_code               7042046
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              74023