Synthesis and Structure of a Neutral SiAl14 Cluster
Andreas Purath; Carsten Dohmeier; Achim Ecker; Ralf Köppe; Harald Krautscheid; Hansgeorg Schnöckel; Reinhart Ahlrichs; Carsten Stoermer; Jochen Friedrich; Peter Jutzi; Journal of the American Chemical Society 122 (2000) 6955–6959; doi:10.1021/ja991890p

data_4116100
_publ_contact_author
;
      Prof. Hansgeorg Schn\"ockel
      Institut f\"ur Anorganische Chemie
      Universit\"at Karlsruhe(TH)
      Engesserstr. Geb. 30.45
      D-76128 Karlsruhe
      Germany
;
_publ_contact_author_email       hg@achpc9.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '+49 (0) 721 6084854'
_publ_contact_author_phone       '+49 (0) 721 6082980'
_publ_section_title
;
 Synthesis and Structure of a Neutral SiAl14 Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6955
_journal_page_last               6959
_journal_paper_doi               10.1021/ja991890p
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C76 H110 Al14 Cl Si'
_chemical_formula_weight         1464.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIF6'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.430(3)
_cell_length_b                   18.333(4)
_cell_length_c                   17.118(3)
_cell_measurement_temperature    203(2)
_cell_volume                     4199.5(15)
_computing_cell_refinement       'STOE IPDS Ver. 2.88'
_computing_data_collection       'STOE IPDS Ver. 2.88'
_computing_data_reduction        'STOE IPDS Ver. 2.88'
_computing_molecular_graphics    'SCHAKAL (Keller 1992)'
_computing_publication_material  'SHELXL (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick 1993)'
_computing_structure_solution    'SHELXS (Sheldrick 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa=20
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16217
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .712
_refine_diff_density_min         -.438
_refine_diff_density_rms         .098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    'riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         -0.165
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1721
_refine_ls_wR_factor_obs         0.1560
_reflns_number_observed          2785
_reflns_number_total             4154
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991890p.cif
_cod_data_source_block           al14sicp*6Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1082P)^2^+0.0000P] 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^)+( 0.1082P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116100