Catalytic C–C Bond Formation Promoted by Organo- and Amidomagnesium(II) Compounds
Schwamm, Ryan J.; Coles, Martyn P.; Organometallics 32 (2013) 5277–; doi:10.1021/om400909e

data_4081709
_publ_section_title
;
 Catalytic C--C Bond Formation Promoted by Organo- and Amidomagnesium(II)
 Compounds
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5277
_journal_paper_doi               10.1021/om400909e
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H54 Mg1 N4 O2'
_chemical_formula_sum            'C38 H54 Mg N4 O2'
_chemical_formula_weight         623.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-07-22T12:02:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.282(3)
_cell_angle_beta                 70.533(3)
_cell_angle_gamma                77.850(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3730(3)
_cell_length_b                   10.0360(4)
_cell_length_c                   10.5466(4)
_cell_measurement_reflns_used    7633
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.546
_cell_measurement_theta_min      4.544
_cell_measurement_wavelength     1.5418
_cell_volume                     904.86(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9703
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0013037
_diffrn_orient_matrix_UB_12      -0.1456998
_diffrn_orient_matrix_UB_13      0.0820253
_diffrn_orient_matrix_UB_21      -0.1751342
_diffrn_orient_matrix_UB_22      0.0324143
_diffrn_orient_matrix_UB_23      0.0617555
_diffrn_orient_matrix_UB_31      -0.021472
_diffrn_orient_matrix_UB_32      -0.0538559
_diffrn_orient_matrix_UB_33      -0.1181981
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.9085
_diffrn_reflns_theta_min         4.5544
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.09
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3416
_reflns_number_total             3565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400909e_si_002.cif
_cod_data_source_block           Compound-5(THF)
_cod_database_code               4081709