The Synthesis of [Me~4~N]~2~[a^2^-B~20~H~16~(NH~3~)~2~] and trans-B~20~H~16~(NH~3~)~2~ from [Me~3~NH][cis-B~20~H~17~NH~3~] and Their Structural Characterization.
Fangbiao Li; Kenneth Shelly; Carolyn B. Knobler; M. Frederick Hawthorne; Inorganic Chemistry 38 (1999) 4926–4927; doi:10.1021/ic990744h

data_4322365
_publ_contact_author
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Hawthorne, M. F.,
Department of Chemistry and Biochemistry,
University of California,
Los Angeles, CA 90095-1569.  USA
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_publ_contact_author_email       KNOBLERH@CHEM.UCLA.EDU
_publ_contact_author_fax         310-825-5490
_publ_contact_author_phone       310-825-7378
_publ_section_title
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 The Synthesis of [Me~4~N]~2~[a^2^-B~20~H~16~(NH~3~)~2~] and
 trans-B~20~H~16~(NH~3~)~2~ from [Me~3~NH][cis-B~20~H~17~NH~3~] and Their
 Structural Characterization.
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4926
_journal_page_last               4927
_journal_paper_doi               10.1021/ic990744h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C6 H34 B20 N2 O2'
_chemical_formula_weight         382.55
_chemical_name_common
;
lfnn
;
_chemical_name_systematic
; 
trans-B~20~H~16~(NH~3~)~2~
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             98-03-23
_audit_creation_method           'JOURNAL(UCLA crystallographic package)'
_cell_angle_alpha                75.872(10)
_cell_angle_beta                 85.301(10)
_cell_angle_gamma                77.729(10)
_cell_formula_units_Z            1
_cell_length_a                   6.976(3)
_cell_length_b                   8.648(4)
_cell_length_c                   10.600(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      4.3
_cell_volume                     605.7(4)
_computing_cell_refinement       'LEAST (UCLA crystallographic package)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Huber (Crystal Logic)'
_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    .122
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2919
_diffrn_reflns_reduction_process 'modified Lehmann-Larsen algorithm'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    0.054
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_description       needle
_exptl_crystal_F_000             200
_exptl_crystal_preparation       fiber
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0000(79)
_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   1.005
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         -1.268
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.1956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2063
_refine_ls_wR_factor_obs         0.1464
_reflns_number_observed          1189
_reflns_number_total             2919
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990744h_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.1956P] 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^)+(0.0625P)^2^+0.1956P] 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        605.6(4)
_cod_database_code               4322365