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_4322364
_publ_contact_author
;
Hawthorne, M. F.,
Department of Chemistry and Biochemistry,
University of California,
Los Angeles, CA 90095-1569.  USA
;
_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
;
 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.
;
_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            'C8 H46 B20 N4'
_chemical_formula_weight         414.69
_chemical_name_common
;
lfnh3
;
_chemical_name_systematic
; 
(Me~4~N)~2~ [a^2^-B~20~H~16~(NH~3~)~2~]
;
_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_date             97-05-13
_audit_creation_method           'JOURNAL(UCLA crystallographic package)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.544(9)
_cell_length_b                   14.936(10)
_cell_length_c                   13.592(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      8.9
_cell_volume                     2682(3)
_computing_cell_refinement       'LEAST (UCLA crystallographic package)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex (Crystal Logic)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_detector       scintillation
_diffrn_radiation_detector_dtime 3.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed  tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2933
_diffrn_reflns_reduction_process 'modified Lehmann-Larsen algorithm'
_diffrn_reflns_theta_max         50.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.339
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_preparation       fiber
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0012(3)
_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   1.054
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_obs          0.0812
_refine_ls_shift/esd_max         0.324
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+2.9918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2480
_refine_ls_wR_factor_obs         0.1937
_reflns_number_observed          1804
_reflns_number_total             3674
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990744h_1.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^)+(0.0825P)^2^+2.9918P] 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^)+(0.0825P)^2^+2.9918P] 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        2681.9(31)
_cod_database_code               4322364