Iron(ii) complexes of tris(2-pyridylmethyl)amine (TPMA) and neutral bidentate ligands showing thermal- and photo-induced spin crossover.
García-López, Víctor; Waerenborgh, João C; Vieira, Bruno J. C.; Clemente-León, Miguel; Coronado, Eugenio; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9156–9163; doi:10.1039/c8dt01425f

data_7046710
_publ_section_title
;
 Iron(ii) complexes of tris(2-pyridylmethyl)amine (TPMA) and neutral
 bidentate ligands showing thermal- and photo-induced spin crossover.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9156
_journal_page_last               9163
_journal_paper_doi               10.1039/c8dt01425f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H26 Cl2 Fe N6 O8'
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_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
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;
2018-05-07 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
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_computing_structure_solution    'SIR97 (A. Altomare et al, 1999)'
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_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
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_diffrn_reflns_number            16751
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            red
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_exptl_crystal_size_mid          0.140
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_refine_diff_density_min         -0.209
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_refine_ls_abs_structure_details
;
 Flack x determined using 1599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.019(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5942
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0569P)^2^+0.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                4288
_reflns_number_total             5942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01425f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7046707--7046711.cif.'
_cod_original_cell_volume        2878.93(8)
_cod_database_code               7046710
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.920
_shelxl_version_number           2013-4
_shelx_res_checksum              76661