Correction to 2,2'-Pyridylpyrrolide Ligand Redistribution Following Reduction
Keith Searles; Atanu K. Das; René W. Buell; Maren Pink; Chun-Hsing Chen; Kuntal Pal; David Gene Morgan; Daniel J. Mindiola; Kenneth G. Caulton; Inorganic Chemistry 52 (2013) 6231–6231; doi:10.1021/ic401081m

data_4334991
_publ_section_title
;
 Correction to 2,2'-Pyridylpyrrolide Ligand Redistribution Following
 Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6231
_journal_page_last               6231
_journal_paper_doi               10.1021/ic401081m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H23 Co F18 K N6, 0.5 C7 H8'
_chemical_formula_sum            'C43.5 H27 Co F18 K N6'
_chemical_formula_weight         1073.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.836(4)
_cell_angle_beta                 93.786(4)
_cell_angle_gamma                104.228(5)
_cell_formula_units_Z            2
_cell_length_a                   10.375(3)
_cell_length_b                   12.143(3)
_cell_length_c                   18.907(5)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.25
_cell_volume                     2210.7(10)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2010)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2010)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2010)'
_computing_publication_material  'SHELXTL (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2010)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details
'0.50 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26038
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.8647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       flat
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+3.5559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                4752
_reflns_number_total             8361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401081m_si_004.cif
_cod_data_source_block           11060
_cod_original_cell_volume        2210.8(11)
_cod_original_formula_sum        'C43.50 H27 Co F18 K N6'
_cod_database_code               4334991