Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping.
Eisenhart, Reed J.; Rudd, P. Alex; Planas, Nora; Boyce, David W.; Carlson, Rebecca K.; Tolman, William B.; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.; Inorganic chemistry 54 (2015) 7579–7592; doi:10.1021/acs.inorgchem.5b01163

data_4343896
_publ_section_title
;
 Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with
 Redox Changes and Metal Swapping.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7579
_journal_page_last               7592
_journal_paper_doi               10.1021/acs.inorgchem.5b01163
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C39 H60 Cr2 N4 P3'
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_cell_formula_units_Z            2
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_cell_measurement_temperature    173(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.20
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.308
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
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_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^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2130
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01163_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4343895--4343899.cif.'
_cod_original_cell_volume        2609.7(9)
_cod_original_sg_symbol_H-M      P321
_cod_database_code               4343896
_shelxl_version_number           2013-2