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_4343897
_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 K N4 P3, C4 H8 O'
_chemical_formula_sum            'C43 H68 Cr2 K N4 O P3'
_chemical_formula_weight         893.02
_chemical_name_common            13091
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9903(19)
_cell_length_b                   27.035(4)
_cell_length_c                   14.055(2)
_cell_measurement_reflns_used    26232
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.658
_cell_measurement_theta_min      2.1945
_cell_volume                     4924.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25827
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                9412
_reflns_number_total             11248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01163_si_002.cif
_cod_data_source_block           13091c_ComplexK[2red]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343895--4343899.cif.
;
_cod_original_cell_volume        4924.6(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4343897
_shelxl_version_number           2013-2