Synthesis and Characterization of an Al693- Cluster with 51 Naked Al Atoms: Analogies and Differences to the Previously Characterized Al772- Cluster
Harald Köhnlein; Andreas Purath; Christoph Klemp; Elke Baum; Ingo Krossing; Gregor Stösser; Hansgeorg Schnöckel; Inorganic Chemistry 40 (2001) 4830–4838; doi:10.1021/ic0104297

data_4320258
_publ_contact_author
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    Prof. Dr. H: Schn\"ockel
    Inst. f. Anorganische
    der Universit\"at Karlsruhe (TH)
    Engesserstr. Geb. 30.45
    76128 Karlsruhe
    GERMANY
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_publ_contact_author_email       hg@achpc9.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '(49) 721 608 4854'
_publ_contact_author_phone       '(49) 721 608 2980'
_publ_section_title
;
 Synthesis and Characterization of an Al693- Cluster with 51 Naked Al
 Atoms: Analogies and Differences to the Previously Characterized Al772-
 Cluster
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4830
_journal_page_last               4838
_journal_paper_doi               10.1021/ic0104297
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C117 H333 Al69 Li1.5 N18 O5 Si36'
_chemical_formula_weight         4956.28
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.328(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6252(18)
_cell_length_b                   28.4753(13)
_cell_length_c                   43.545(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      1.95
_cell_volume                     33883(3)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'X-RED (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'IPDS (STOE)'
_diffrn_measurement_method       'area detector'
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            215670
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.6486
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             10426
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.680
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2098
_refine_ls_number_reflns         53561
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      2.680
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.2907
_reflns_number_gt                38383
_reflns_number_total             53561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104297_2.cif
_cod_data_source_block           ck47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C117 H333 Al69 Li1.50 N18 O5 Si36'
_cod_database_code               4320258