The Anion [Mg6Cl8Cp*5]-: A Final Intermediate on the Way to the Molecular Donor-Free Grignard Compound MgClCp*?
Vollet, Jean; Hartig, Jens R.; Baranowska, Katarzyna; Schnöckel, Hansgeorg; Organometallics 25 (2006) 2101–; doi:10.1021/om051074s

data_4074979
_publ_section_title
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 The Anion [Mg6Cl8Cp*5]-:&#x00A0; A Final Intermediate on the Way to the
 Molecular Donor-Free Grignard Compound MgClCp*?
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2101
_journal_paper_doi               10.1021/om051074s
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C76 H111 Al Cl8 Mg6'
_chemical_formula_weight         1481.09
_chemical_name_systematic
; 
 Hexa-(mu-Chloro)-bi-(mu3-Chloro)-
mu-hapto5-Pentamethylcyclopentadienyl-
tetrakis(hapto5-pentamethylcyclopentadienyl)
hexamagnesat-
bis(hapto5-pentamethylcyclopentadienyl)aluminocenium 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7808(10)
_cell_length_b                   16.3514(13)
_cell_length_c                   16.6649(9)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     4300.2(5)
_computing_cell_refinement       'STOE SELECT'
_computing_data_collection       'STOE EXPOSURE'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'DIAMOND (CRYSTAL IMPACT 2000)'
_computing_publication_material  'WORD (MICROSOFT 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  STOE-IPDS-1
_diffrn_measurement_method       'rotation method'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31907
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.6287
_exptl_absorpt_correction_T_min  0.4534
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                5051
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051074ssi20051216_075332.cif
_cod_data_source_block           j86om
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4074979