Key Role of the Cation in the Crystallization of Chiral Tris(Anilato)Metalate Magnetic Anions
Benmansour, Samia; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Mínguez Espallargas, Guillermo; Gómez García, Carlos J.; Crystal Growth & Design 16 (2016) 518–; doi:10.1021/acs.cgd.5b01573

data_4513710
_publ_section_title
;
 Key Role of the Cation in the Crystallization of Chiral
 Tris(Anilato)Metalate Magnetic Anions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              518
_journal_paper_doi               10.1021/acs.cgd.5b01573
_journal_volume                  16
_journal_year                    2016
_chemical_formula_sum            'C78 H60 Br6 Fe O12 P3'
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_chemical_name_systematic
;
 ?
;
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_cell_measurement_reflns_used    2135
_cell_measurement_temperature    120(2)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
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_diffrn_measured_fraction_theta_max 0.975
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'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Hexagonalp
_exptl_crystal_F_000             2715
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4449
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_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1295P)^2^+64.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_friedel_fraction_max     0.998
_reflns_number_gt                3542
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_cod_depositor_comments
'Adding full bibliography for 4513708--4513713.cif.'
_cod_original_cell_volume        5660.2(4)
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_shelx_res_checksum              29621
_shelx_hkl_checksum              45506