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_7116095
_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 K2 Mg N2 O3'
_chemical_formula_sum            'C36 H60 K2 Mg N2 O3'
_chemical_formula_weight         671.37
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_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_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                 97.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.690(3)
_cell_length_b                   20.959(4)
_cell_length_c                   14.541(3)
_cell_measurement_reflns_used    19553
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      1.89
_cell_volume                     3836.5(14)
_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                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.255
_diffrn_reflns_theta_min         1.714
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0793P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4805
_reflns_number_total             8430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07680j2.cif
_cod_data_source_block           p21n
_cod_original_cell_volume        3836.6(13)
_cod_database_code               7116095
_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. Restrained distances
 C16A-C14A
 1.54 with sigma of 0.001
 C14A-C15A
 1.54 with sigma of 0.001
 C15B-C14B
 1.54 with sigma of 0.001
 C16B-C14B
 1.54 with sigma of 0.001
 C6-C14A
 1.5 with sigma of 0.01
 C14B-C6
 1.5 with sigma of 0.001
 C14A-C6
 1.5 with sigma of 0.001
 C12-C11
 1.54 with sigma of 0.001
 C11-C13
 1.54 with sigma of 0.001
 C13A-C11A
 1.54 with sigma of 0.001
 C11A-C12A
 1.54 with sigma of 0.001
 C10-C11
 1.5 with sigma of 0.001
 C11A-C10
 1.5 with sigma of 0.001
 C34A-C33A
 1.5 with sigma of 0.001
 C34B-C33B
 1.5 with sigma of 0.001
 C35B-C36B
 1.5 with sigma of 0.001
 C35A-C36A
 1.5 with sigma of 0.001
 O3-C35B
 1.45 with sigma of 0.001
 C35A-O3
 1.45 with sigma of 0.001
 C33A-O3
 1.45 with sigma of 0.001
 C33B-O3
 1.45 with sigma of 0.001
 C13-C11
 1.5 with sigma of 0.005
 C12-C11
 1.5 with sigma of 0.005
 C23-C24
 1.5 with sigma of 0.005
 C23-C24
 1.5 with sigma of 0.005
 C23-C25
 1.5 with sigma of 0.005
 C28-C26
 1.5 with sigma of 0.005
 C26-C27
 1.5 with sigma of 0.005
3. Restrained planarity
 C10, C5, C9, C8, C7, C6, C14B, C14A
 with sigma of 0.01
 C11, C11A, C10, C9, C8, C7, C6, C5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C15A) = Uanis(C15B) = Uanis(C16B) = Uanis(C16A)
Uanis(C14B) = Uanis(C14A)
Uanis(C11A) = Uanis(C11)
Uanis(C12) = Uanis(C12A) = Uanis(C13A) = Uanis(C13)
Uanis(C34A) = Uanis(C34B) = Uanis(C33A) = Uanis(C33B) = Uanis(C35A) =
Uanis(C35B) = Uanis(C36B) = Uanis(C36A)
5. Others
 Sof(C32A)=Sof(H32d)=Sof(H32e)=Sof(H32f)=Sof(C31A)=Sof(H31c)=Sof(H31d)=1-FVAR(1)
 Sof(C31B)=Sof(H31a)=Sof(H31b)=Sof(C32B)=Sof(H32a)=Sof(H32b)=Sof(H32c)=FVAR(1)
 Sof(C34B)=Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C33B)=Sof(H33c)=Sof(H33d)=
 Sof(C35B)=Sof(H35c)=Sof(H35d)=Sof(C36B)=Sof(H36d)=Sof(H36e)=Sof(H36f)=1-FVAR(2)
 Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(C35A)=Sof(H35a)=Sof(H35b)=FVAR(2)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(C16A)=
 Sof(H16d)=Sof(H16e)=Sof(H16f)=1-FVAR(3)
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C16B)=
 Sof(H16a)=Sof(H16b)=Sof(H16c)=FVAR(3)
 Sof(C11A)=Sof(H11A)=Sof(C13A)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C12A)=
 Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(4)
 Sof(C11)=Sof(H11)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C12)=Sof(H12a)=
 Sof(H12b)=Sof(H12c)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C26(H26), C23(H23), C14B(H14B), C14A(H14A), C11A(H11A)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29a,H29b), C31B(H31a,H31b), C31A(H31c,H31d), C33A(H33a,H33b), C35A(H35a,
 H35b), C33B(H33c,H33d), C35B(H35c,H35d)
6.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C36A(H36a,H36b,H36c), C34A(H34a,H34b,H34c), C34B(H34d,H34e,
 H34f), C36B(H36d,H36e,H36f)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C8(H8), C19(H19), C21(H21), C20(H20)
6.e Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C12(H12a,H12b,H12c), C3(H3a,H3b,H3c), C30(H30a,H30b,
 H30c), C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C25(H25a,H25b,H25c), C24(H24a,
 H24b,H24c), C32B(H32a,H32b,H32c), C32A(H32d,H32e,H32f), C15B(H15a,H15b,H15c),
 C16B(H16a,H16b,H16c), C15A(H15d,H15e,H15f), C16A(H16d,H16e,H16f), C13A(H13d,
 H13e,H13f), C12A(H12d,H12e,H12f)
;
_shelx_res_checksum              71703
_olex2_submission_special_instructions 'No special instructions were received'