Synthesis and Structure of Isolated Silicon Clusters of Nine Atoms
Virginie Quéneau; Evgeny Todorov; Slavi C. Sevov; Journal of the American Chemical Society 120 (1998) 3263–3264; doi:10.1021/ja980044w

data_4116713
_publ_section_title
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 Synthesis and Structure of Isolated Silicon Clusters of Nine Atoms
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3263
_journal_page_last               3264
_journal_paper_doi               10.1021/ja980044w
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     Rb12[(Si4)2(Si9)]
_chemical_formula_sum            'Rb12 Si17'
_chemical_formula_weight         1503.17
_chemical_name_common            Rb12Si17
_chemical_name_systematic
;
 Rb12Si17
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.445(5)
_cell_length_b                   14.017(3)
_cell_length_c                   46.038(9)
_cell_measurement_reflns_used    'all observed reflections'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      5.0
_cell_volume                     15771(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2452
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14572
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    15.266
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_description       irregular
_exptl_crystal_F_000             10912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.000075(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_obs   1.387
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         14028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.387
_refine_ls_R_factor_all          0.2656
_refine_ls_R_factor_obs          0.1758
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+3549.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3444
_refine_ls_wR_factor_obs         0.3060
_reflns_number_observed          7721
_reflns_number_total             14572
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980044w.cif
_cod_data_source_block           Rb12Si17
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+3549.1787P] 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^)+(0.0207P)^2^+3549.1787P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        15770.4(56)
_cod_database_code               4116713