Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt.
Tereniak, Stephen J.; Carlson, Rebecca K.; Clouston, Laura J.; Young, Jr, Victor G; Bill, Eckhard; Maurice, Rémi; Chen, Yu-Sheng; Kim, Hyun Jung; Gagliardi, Laura; Lu, Connie C.; Journal of the American Chemical Society 136 (2014) 1842–1855; doi:10.1021/ja409016w

data_4120605
_publ_section_title
;
 Role of the metal in the bonding and properties of bimetallic complexes
 involving manganese, iron, and cobalt.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1842
_journal_page_last               1855
_journal_paper_doi               10.1021/ja409016w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C21 H24 Cl Fe Mn N7'
_chemical_formula_sum            'C21 H24 Cl Fe Mn N7'
_chemical_formula_weight         520.71
_chemical_name_common            (PPL)FeMnCl
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3535(4)
_cell_length_b                   12.5109(5)
_cell_length_c                   18.5566(8)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.31
_cell_volume                     2147.65(16)
_computing_cell_refinement       'APEX II, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'APEX II, Bruker'
_computing_molecular_graphics    POV-ray
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX II Platform CCD'
_diffrn_measurement_method       'area detector, omega  scans per phi'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24203
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0279P)^2^+0.8866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4134
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409016w_si_001.cif
_cod_data_source_block           12224_1m_compound5
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4120605