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_1514389
_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            'C50 H78 Ba F3 Fe N4 O17 S4'
_chemical_formula_weight         1385.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                110.9912(5)
_cell_angle_beta                 91.9057(5)
_cell_angle_gamma                105.8683(5)
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_cell_length_a                   12.9433(6)
_cell_length_b                   14.8169(7)
_cell_length_c                   18.2751(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.24
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_cell_volume                     3113.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0189
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37859
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.837
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14927
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+2.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                12832
_reflns_number_total             14927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21400h.txt
_cod_data_source_block           asb232
_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_sg_symbol_H-M      P-1
_cod_database_code               1514389