From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II) compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2], L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length as m-dash]NR, R == 2,6-diisopropylphenyl
T. Kruczynski; P. Henke; T. Augenstein; N. Arleth; F. Breher; H. Schnockel; Chem.Commun. 50 (2014) 15677–; doi:10.1039/C4cc07680J

data_7116098
_publ_section_title
;
 From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II)
 compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2],
 L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length
 as m-dash]NR, R == 2,6-diisopropylphenyl
;
_journal_name_full               Chem.Commun.
_journal_page_first              15677
_journal_paper_doi               10.1039/C4cc07680J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H60 Mg N2 O2'
_chemical_formula_sum            'C36 H60 Mg N2 O2'
_chemical_formula_weight         577.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.250(3)
_cell_length_b                   16.383(3)
_cell_length_c                   26.392(5)
_cell_measurement_reflns_used    42464
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      1.25
_cell_volume                     7026(2)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.215
_diffrn_reflns_theta_min         1.543
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0535P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4389
_reflns_number_total             6856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07680j2.cif
_cod_data_source_block           pbcda
_cod_database_code               7116098
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C11(H11), C23(H23), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C29(H29A,H29B), C31(H31A,H31B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C21(H21), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C28(H28A,
 H28B,H28C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              41579
_olex2_submission_special_instructions 'No special instructions were received'