Synthesis and Characterization of Ammonioundecafluoro-closo-dodecaborates(1-). New Superweak Anions
Sergei V. Ivanov; Jennifer A. Davis; Susie M. Miller; Oren P. Anderson; Steven H. Strauss; Inorganic Chemistry 42 (2003) 4489–4491; doi:10.1021/ic0344160

data_4313929
_publ_section_title
;
 Synthesis and Characterization of
 Ammonioundecafluoro-closo-dodecaborates(1-). New Superweak Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4489
_journal_page_last               4491
_journal_paper_doi               10.1021/ic0344160
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22 H24 B12 F11 N'
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_chemical_name_systematic
; 
 ? 
;
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_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 91.459(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.053(3)
_cell_length_b                   33.139(5)
_cell_length_c                   9.600(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5741.4(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.130
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_exptl_crystal_colour            'clear yello'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.35
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_refine_diff_density_min         -0.213
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_refine_ls_extinction_method     none
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1100
_reflns_number_observed          4107
_reflns_number_total             8277
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0344160si20030419_114042.cif
_cod_data_source_block           s70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_original_cell_volume        5741.7(17)
_cod_database_code               4313929