Enforcement of a high-spin ground state for the first 3d heterometallic 12-metallacrown-4 complex.
Happ, Peter; Rentschler, Eva; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15308–15312; doi:10.1039/c4dt02275k

data_7032479
_publ_section_title
;
 Enforcement of a high-spin ground state for the first 3d heterometallic
 12-metallacrown-4 complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15308
_journal_page_last               15312
_journal_paper_doi               10.1039/c4dt02275k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C46 H58 Cl2 Cu Fe4 N10 O18, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H72 Cl2 Cu Fe4 N12 O20'
_chemical_formula_weight         1543.04
_chemical_name_systematic
;
Tetrakis(\m~3~-salicylhydroximato-N,O,O,O',O'')-dichloro-
hexakis(dimethylformamide-O)-copper(ii)-tetra-iron(iii) dimethylformamide
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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;
2013-10-15 # Formatted by publCIF
;
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_cell_angle_gamma                110.2760(10)
_cell_formula_units_Z            1
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_cell_length_b                   12.8013(5)
_cell_length_c                   12.8605(5)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9685
_cell_measurement_theta_min      2.455
_cell_volume                     1620.39(12)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX V2.0 (Bruker, 2006)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics
;
Mercury 3.0 (Macrae et al., 2006); ORTEP-3  2.02 (Farrugia, 1997); Diamond 3.2g
(Brandenburg, 2011)
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SHELXL-97 (Sheldrick, 2008); Diamond 3.2g (Brandenburg, 2011); publCIF 1.9.9_c
(Westrip, 2010)
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_computing_structure_refinement
'SHELXL-97 (Sheldrick, 2008); Olex2 v1.2 (Dolomanov et al., 2008)'
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'WinGX 1.80.05 (Farrugia, 1999); SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\k-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_coefficient_mu    1.359
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                6028
_reflns_number_total             7811
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02275k2.cif
_cod_data_source_block           ph147d
_cod_depositor_comments
'Adding full bibliography for 7032478--7032479.cif.'
_cod_original_cell_volume        1620.39(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032479