Bis-meridional Fe<sup>2+</sup> spincrossover complexes of phenyl and pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Lochenie, Charles; Weber, Birgit; Rüffer, Tobias; Dalton transactions (Cambridge, England : 2003) 47 (2018) 491–506; doi:10.1039/c7dt02320k

data_7044937
_publ_section_title
;
 Bis-meridional Fe<sup>2+</sup> spincrossover complexes of phenyl and
 pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              491
_journal_page_last               506
_journal_paper_doi               10.1039/c7dt02320k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H30 Fe N6, 2(B F4), 2(C3 H6 O)'
_chemical_formula_sum            'C52 H42 B2 F8 Fe N6 O2'
_chemical_formula_weight         1012.38
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yac'
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_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
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2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1080P)^2^+0.7911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             4010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02320k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7044936--7044939.cif.'
_cod_original_cell_volume        2382.24(16)
_cod_database_code               7044937
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