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_4120600
_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 Fe0.955 Mn1.05 N7'
_chemical_formula_sum            'C21 H24 Cl Fe0.955 Mn1.05 N7'
_chemical_formula_weight         520.67
_chemical_name_common            MnFe
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.5268(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3327(9)
_cell_length_b                   12.4574(12)
_cell_length_c                   18.4915(19)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.163
_cell_volume                     2126.1(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         24.525
_diffrn_reflns_theta_min         1.520
_diffrn_source                   '15 ID-B APS'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         17446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0469P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12304
_reflns_number_total             17446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja409016w_si_002.cif
_cod_data_source_block           MnFe
_cod_database_code               4120600
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-2
_shelx_res_checksum              61632
_shelx_hkl_checksum              98399