Highly Fluorinated Tris(indazolyl)borate Hydrocarbyl Complexes of Calcium and Magnesium: Synthesis and Structural Studies
Romero, Nuria; Dufrois, Quentin; Vendier, Laure; Dinoi, Chiara; Etienne, Michel; Organometallics 36 (2017) 564–; doi:10.1021/acs.organomet.6b00783

data_4086965
_publ_section_title
;
 Highly Fluorinated Tris(indazolyl)borate Hydrocarbyl Complexes of Calcium
 and Magnesium: Synthesis and Structural Studies
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              564
_journal_paper_doi               10.1021/acs.organomet.6b00783
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C94 H42 B2 Ca2 F24 N12, 4(C7 H8)'
_chemical_formula_sum            'C122 H74 B2 Ca2 F24 N12'
_chemical_formula_weight         2265.71
_chemical_name_systematic
;
 ?
;
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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_diffrn_radiation_monochromator  graphite
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
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_platon_squeeze_details
;
;
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_refine_ls_number_reflns         23638
_refine_ls_number_restraints     179
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.268
_reflns_number_gt                7005
_reflns_number_total             23638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00783_si_002.cif
_cod_data_source_block           Caacetylure
_cod_depositor_comments
'Adding full bibliography for 4086965--4086967.cif.'
_cod_database_code               4086965
_platon_squeeze_void_probe_radius 1.20