Synthesis and characterisation of new bimetallic alkali metal‒magnesium mixed diisopropylamide-acetylides: structural variations in bimetallic lithium- and sodium-heteroleptic magnesiates
García-Álvarez, Joaquín; Graham, David V.; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; Dalton Transactions  (2008) 1481–1486; doi:10.1039/b716215d

data_7003445
_publ_section_title
;
 Synthesis and characterisation of new bimetallic alkali
 metal--magnesium mixed diisopropylamide-acetylides: structural
 variations in bimetallic lithium- and sodium-heteroleptic magnesiates
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1039/b716215d
_journal_year                    2008
_chemical_formula_sum            'C56 H80 Mg2 N6 Na2'
_chemical_formula_weight         931.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                75.407(2)
_cell_angle_beta                 78.428(2)
_cell_angle_gamma                65.633(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7683(5)
_cell_length_b                   12.0499(6)
_cell_length_c                   12.3553(6)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     1404.74(12)
_computing_data_collection       'Collect and Denzo'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23308
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0637P)^2^+0.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4424
_reflns_number_total             5482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b716215d.txt
_cod_data_source_block           grem205
_cod_original_cell_volume        1404.75(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003445