Synthesis and structure of [{MeAl(μ-PMes)(PMes)}2Li4]2·7thf, containing a [MeAl(μ-PMes)(PMes)]24- tetraanion (Mes = 2,4,6-Me3C6H2)
García, Felipe; Haigh, Robert; McPartlin, Mary; Wright, Dominic S.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2052–2053; doi:10.1039/b305259a

data_7113581
_publ_section_title
;
 Synthesis and structure of [{MeAl(\m-PMes)(PMes)}2Li4]2&#x00B7;7thf,
 containing a [MeAl(\m-PMes)(PMes)]24- tetraanion (Mes = 2,4,6-Me3C6H2)
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2052
_journal_page_last               2053
_journal_paper_doi               10.1039/b305259a
_journal_year                    2003
_chemical_formula_sum            'C128.5 H184 Al4 Li8 O7 P8'
_chemical_formula_weight         2251.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1493(3)
_cell_length_b                   15.1393(2)
_cell_length_c                   28.7338(5)
_cell_measurement_reflns_used    53142
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.0
_cell_volume                     7025.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30091
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.391
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+20.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                5102
_reflns_number_total             6443
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103846
_cod_data_source_file            b305259a.txt
_cod_data_source_block           mw0303
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C128.50 H184 Al4 Li8 O7 P8'
_cod_database_code               7113581