Structural variations in bimetallic sodium-magnesium and sodium-zinc ketimides, and a sodium-zinc alkide-alkoxide-amide: connections to ring-stacking, ring-laddering, and inverse crown concepts.
Clegg, William; Dale, Sophie H; Graham, David V; Harrington, Ross W; Hevia, Eva; Hogg, Lorna M; Kennedy, Alan R; Mulvey, Robert E; Chemical communications (Cambridge, England)  (2007) 1641–1643; doi:10.1039/b618609b

data_7101857
_publ_section_title
;
 Structural variations in bimetallic sodium-magnesium and sodium-zinc
 ketimides, and a sodium-zinc alkide-alkoxide-amide: connections to
 ring-stacking, ring-laddering, and inverse crown concepts.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1641
_journal_page_last               1643
_journal_paper_doi               10.1039/b618609b
_journal_year                    2007
_chemical_formula_moiety         'C104 H82 Mg2 N8 Na2'
_chemical_formula_sum            'C104 H82 Mg2 N8 Na2'
_chemical_formula_weight         1538.38
_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                65.832(1)
_cell_angle_beta                 85.235(2)
_cell_angle_gamma                65.586(1)
_cell_formula_units_Z            1
_cell_length_a                   12.9334(3)
_cell_length_b                   13.9081(4)
_cell_length_c                   14.1940(4)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     2109.69(10)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection       'DENZO & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f 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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36668
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0352P)^2^+0.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                6055
_reflns_number_total             9261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b618609b.txt
_cod_data_source_block           dvgrem89_compound1
_cod_database_code               7101857