Synthesis and Reaction of [{HC(CMeNAr)2}Mn]2 (Ar = 2,6-iPr2C6H3): The Complex Containing Three-Coordinate Manganese(I) with a Mn-Mn Bond Exhibiting Unusual Magnetic Properties and Electronic Structure
Jianfang Chai; Hongping Zhu; A. Claudia Stückl; Herbert W. Roesky; Jörg Magull; Alessandro Bencini; Andrea Caneschi; Dante Gatteschi; Journal of the American Chemical Society 127 (2005) 9201–9206; doi:10.1021/ja042269e

data_4111750
_publ_section_title
;
 Synthesis and Reaction of [{HC(CMeNAr)2}Mn]2 (Ar = 2,6-iPr2C6H3): The
 Complex Containing Three-Coordinate Manganese(I) with a Mn-Mn Bond
 Exhibiting Unusual Magnetic Properties and Electronic Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9201
_journal_page_last               9206
_journal_paper_doi               10.1021/ja042269e
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C58 H82 Mn2 N4'
_chemical_formula_weight         945.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.999(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4602(9)
_cell_length_b                   14.2263(6)
_cell_length_c                   26.795(2)
_cell_measurement_temperature    133(2)
_cell_volume                     5491.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1276
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38085
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2032
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0071P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                6242
_reflns_number_total             9401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042269esi20050426_115027.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5491.1(6)
_cod_database_code               4111750