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_4334988
_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         'C26 H18 F12 Fe1 N4 O1'
_chemical_formula_sum            'C26 H18 F12 Fe N4 O'
_chemical_formula_weight         686.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-04-26
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 96.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9011(9)
_cell_length_b                   17.6872(17)
_cell_length_c                   16.7492(17)
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2621.7(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30057
_diffrn_reflns_theta_full        29.732
_diffrn_reflns_theta_max         30.339
_diffrn_reflns_theta_min         2.446
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'USER DEFINED ABSORPTION METHOD'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.0003503
_refine_ls_shift/su_mean         0.0000414
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.85P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0819
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5395
_reflns_number_total             7800
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.93
_oxford_diffrn_Wilson_scale      32.15
_oxford_refine_ls_r_factor_ref   0.0594
_oxford_refine_ls_scale          0.13982(4)
_oxford_reflns_number_all        7800
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mo_11034_0m in P2(1)/n'
_cod_data_source_file            ic401081m_si_001.cif
_cod_data_source_block           11034
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C26 H18 F12 Fe1 N4 O1'
_cod_database_code               4334988