Structural and Electronic Comparison of 1st Row Transition Metal Complexes of a Tripodal Iminopyridine Ligand
Ashley M. McDaniel; Anthony K. Rappé; Matthew P. Shores; Inorganic Chemistry 51 (2012) 12493–12502; doi:10.1021/ic301909u

data_4331090
_publ_section_title
;
 Structural and Electronic Comparison of 1st Row Transition Metal
 Complexes of a Tripodal Iminopyridine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12493
_journal_page_last               12502
_journal_paper_doi               10.1021/ic301909u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C32 H33 F6 Mn N7 O12 S2'
_chemical_formula_weight         940.71
_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           'Bruker SHELXTL'
_audit_update_record
;
2012-03-01 # Formatted by publCIF
;
_cell_angle_alpha                93.705(5)
_cell_angle_beta                 94.262(5)
_cell_angle_gamma                103.718(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5586(11)
_cell_length_b                   12.6047(11)
_cell_length_c                   12.8933(11)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.41
_cell_volume                     1970.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65526
_diffrn_reflns_theta_full        34.34
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         16490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0612P)^2^+0.9744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                13148
_reflns_number_total             16490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301909u_si_002_2.cif
_cod_data_source_block           msn279
_cod_database_code               4331090