An iron(II) complex tripodally chelated with 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour
Ishida, Takayuki; Kanetomo, Takuya; Yamasaki, Masaru; Acta Crystallographica Section C 72 (2016) 797–801; doi:10.1107/S2053229616004174

data_2020615
_publ_section_title
;
 An iron(II) complex tripodally chelated with
 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover
 behaviour
;
_journal_coeditor_code           YP3112
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              797
_journal_page_last               801
_journal_paper_doi               10.1107/S2053229616004174
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C24 H20 P) [Fe (N C S)3 (C17 H15 N3)]'
_chemical_formula_moiety         'C20 H15 Fe N6 S3, C24 H20 P'
_chemical_formula_sum            'C44 H35 Fe N6 P S3'
_chemical_formula_weight         830.78
_chemical_name_systematic
'Tetraphenylphosphonium tris(thiocyanato-\k<i>N</i>)[1,1,1-tris(pyridin-2-yl)ethane-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.316(18)
_cell_angle_gamma                90.0000
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_cell_length_a                   9.069(2)
_cell_length_b                   15.984(3)
_cell_length_c                   28.820(6)
_cell_measurement_reflns_used    10253
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.25
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_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1998)
;
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RAPID-AUTO (Rigaku, 1998)
;
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CrystalStructure (Rigaku, 2015)
;
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CrystalStructure (Rigaku, 2015)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
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_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0684
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            red
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_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3173
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_cod_depositor_comments
'Adding full bibliography for 2020614--2020615.cif.'
_cod_original_cell_volume        4170.7(16)
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