Solid-State Structures of Base-Free Lithium and Sodium Tetraphenylborates at Room and Low Temperature: Comparison with the Higher Homologues MB(C6H5)4(M = K, Rb, Cs)
Behrens, Ulrich; Hoffmann, Frank; Olbrich, Falk; Organometallics 31 (2012) 905–; doi:10.1021/om200943n

data_4067936
_publ_section_title
;
 Solid-State Structures of Base-Free Lithium and Sodium Tetraphenylborates
 at Room and Low Temperature: Comparison with the Higher Homologues
 MB(C6H5)4(M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              905
_journal_paper_doi               10.1021/om200943n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 B Li'
_chemical_formula_sum            'C24 H20 B Li'
_chemical_formula_weight         326.15
_chemical_name_common            LiB(C6H5)4
_chemical_name_systematic
; 
 lithium tetraphenylborate at 295 K
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2010-05-06
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.088(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3499(13)
_cell_length_b                   6.9681(3)
_cell_length_c                   16.2041(13)
_cell_measurement_temperature    295
_cell_volume                     1774.2(2)
_diffrn_ambient_temperature      295
_diffrn_detector
; 
 linear PSD
;
_diffrn_measurement_device_type  'STOE Stadi P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_geometry               Debye-Scherrer
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        50.0
_pd_meas_2theta_range_min        5.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'polynomial (20 degrees)'
;
_pd_proc_ls_profile_function
;
 Pseudo-Voigt
;
_pd_proc_ls_prof_R_factor        0.0343
_pd_proc_ls_prof_wR_factor       0.0439
_pd_spec_mounting
; 
'1.0 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_orientation             vertical
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     16
_refine_ls_shift/su_max          0.0001
_cod_data_source_file            om200943n_si_002.cif
_cod_data_source_block           1_09HH_295K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067936