Dizincation and dimagnesiation of benzene using alkali-metal-mediated metallation.
Armstrong, David R; Clegg, William; Dale, Sophie H; Graham, David V; Hevia, Eva; Hogg, Lorna M; Honeyman, Gordon W; Kennedy, Alan R; Mulvey, Robert E; Chemical communications (Cambridge, England)  (2007) 598–600; doi:10.1039/b613655a

data_7101689
_publ_section_title
;
 Dizincation and dimagnesiation of benzene using alkali-metal-mediated
 metallation.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              598
_journal_page_last               600
_journal_paper_doi               10.1039/b613655a
_journal_year                    2007
_chemical_formula_moiety         'C54 H108 Mg2 N8 Na2'
_chemical_formula_sum            'C54 H108 Mg2 N8 Na2'
_chemical_formula_weight         964.08
_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                 91.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3042(3)
_cell_length_b                   21.9621(8)
_cell_length_c                   16.3052(6)
_cell_measurement_reflns_used    5697
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.00
_cell_volume                     2972.74(19)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO and COLLECT'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL97 and local programs'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHEXLS97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.1333
_diffrn_reflns_av_sigmaI/netI    0.1712
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0444P)^2^+1.6733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                2367
_reflns_number_total             5225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b613655a.txt
_cod_data_source_block           dvgrem144reproc_compound_4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101689