Heterobimetallic Complexes with M(III)-(μ-OH)-M(II) Cores (M(III) = Fe, Mn, Ga; M(II) = Ca, Sr, and Ba): Structural, Kinetic, and Redox Properties.
Park, Young Jun; Cook, Sarah A.; Sickerman, Nathaniel S.; Sano, Yohei; Ziller, Joseph W.; Borovik, A. S.; Chemical science (Royal Society of Chemistry : 2010) 4 (2013) 717–726; doi:10.1039/C2SC21400H

data_1514387
_publ_section_title
;
 Heterobimetallic Complexes with M(III)-(\m-OH)-M(II) Cores (M(III) = Fe,
 Mn, Ga; M(II) = Ca, Sr, and Ba): Structural, Kinetic, and Redox
 Properties.
;
_journal_issue                   2
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              717
_journal_page_last               726
_journal_paper_doi               10.1039/C2SC21400H
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C45 H68 Ca Cl2 F3 Fe N4 O15 S4'
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;
?
;
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_cell_length_b                   14.5557(5)
_cell_length_c                   16.0245(6)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    173(2)
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_cell_volume                     2832.94(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -21
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_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8895
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.8693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c2sc21400h.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2832.94(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514387