Redetermination of the crystal structure of 3,5,7-trimethyl-1-adamantyl undecafluorodiantimonate(V)
Laube, T.; Schaller, E.; Acta Crystallographica Section B 51 (1995) 177–181; doi:10.1107/S0108768194012644

data_2101280
_publ_section_title
;
 Redetermination of the crystal structure of
 3,5,7-trimethyl-1-adamantyl undecafluorodiantimonate(V)
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              177
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768194012644
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H21 F11 Sb2'
_chemical_formula_weight         629.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 90.00(4)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            8
_cell_length_a                   11.527(6)
_cell_length_b                   16.228(8)
_cell_length_c                   20.450(8)
_cell_measurement_temperature    103(2)
_cell_volume                     3825(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4600
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    2.921
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_F_000             2400
_refine_diff_density_max         2.971
_refine_diff_density_min         -2.786
_refine_ls_extinction_coef       0.00058(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0780P)^2^+19.4834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1289
_refine_ls_wR_factor_obs         0.1174
_reflns_number_observed          3593
_reflns_number_total             4600
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu0423.cif
_cod_data_source_block           trimad
_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^)+(
0.0780P)^2^+19.4834P] 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^)+( 0.0780P)^2^+19.4834P]
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        3825.(3)
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2101280