Volatility, High Thermal Stability, and Low Melting Points in Heavier Alkaline Earth Metal Complexes Containing Tris(pyrazolyl)borate Ligands
Saly, Mark J.; Heeg, Mary Jane; Winter, Charles H.; Inorganic Chemistry 48 (2009) 5303–5312; doi:10.1021/ic900342j

data_4338625
_publ_section_title
;
 Volatility, High Thermal Stability, and Low Melting Points in Heavier
 Alkaline Earth Metal Complexes Containing Tris(pyrazolyl)borate Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5303
_journal_page_last               5312
_journal_paper_doi               10.1021/ic900342j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H40 B4 Ba2 N24'
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_cell_angle_beta                 119.481(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8850(11)
_cell_length_b                   15.9199(11)
_cell_length_c                   16.6548(13)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    100(2)
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_cell_volume                     4589.7(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
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_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.7084
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+4.9850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                8081
_reflns_number_total             9494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900342j_si_001.cif
_cod_data_source_block           lasy(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4589.7(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338625