Reversible Insertion of a C=C Bond into Magnesium(I) Dimers: Generation of Highly Active 1,2-Dimagnesioethane Compounds.
Boutland, Aaron; Carroll, Ashlea; Alvarez Lamsfus, Carlos; Stasch, Andreas; Maron, Laurent; Jones, Cameron; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b11368

data_4126824
_publ_section_title
;
 Reversible Insertion of a C=C Bond into Magnesium(I) Dimers: Generation
 of Highly Active 1,2-Dimagnesioethane Compounds.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11368
_journal_year                    2017
_chemical_formula_sum            'C146 H166 Mg4 N8 O4'
_chemical_formula_weight         2194.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 90.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3979(7)
_cell_length_b                   15.6933(7)
_cell_length_c                   26.8044(8)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.36
_cell_measurement_theta_min      4.40
_cell_volume                     12365.5(7)
_computing_cell_refinement       crysalispro
_computing_data_collection       crysalispro
_computing_data_reduction        crysalispro
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45735
_diffrn_reflns_theta_full        66.70
_diffrn_reflns_theta_max         66.70
_diffrn_reflns_theta_min         6.39
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+22.2196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                7376
_reflns_number_total             10867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b11368_si_003.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4126824