Crystallographic characterisation of binary alkali metal alkoxide magnesium bis(alkyl) mixtures: differential binding of Na+ and K+ to a common dinuclear diorganomagnesiate
Robert Mulvey; Nicholas D.R. Barnett; William Clegg; Alan R. Kennedy; Susan Weatherstone; Chemical Communications  (2005) –; doi:10.1039/b413191f

data_7101136
_publ_section_title
;
Crystallographic characterisation of binary alkali
metal alkoxide magnesium bis(alkyl) mixtures:    differential binding of
Na+ and K+ to a common dinuclear diorganomagnesiate
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b413191f
_journal_year                    2005
_chemical_formula_moiety         'C36 H86 Mg2 N4 Na2 O2'
_chemical_formula_sum            'C36 H86 Mg2 N4 Na2 O2'
_chemical_formula_weight         701.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.787(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.710(3)
_cell_length_b                   14.312(3)
_cell_length_c                   14.520(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      15.9
_cell_volume                     2382.1(10)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe-Siemens four-circle diffractometer'
_diffrn_measurement_method       '\w/\q scans with on-line profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3805
_diffrn_reflns_theta_full        50.44
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1379P)^2^+1.6645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                1472
_reflns_number_total             2497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b413191f.txt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101136