Light-induced spin-state switching in the mixed crystal series of the 2D coordination network {[Zn1-xFex(bbtr)3](BF4)2}∞: optical spectroscopy and cooperative effects.
Chakraborty, Pradip; Enachescu, Cristian; Humair, Arnaud; Egger, Leo; Delgado, Teresa; Tissot, Antoine; Guénée, Laure; Besnard, Céline; Bronisz, Robert; Hauser, Andreas; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17786–17796; doi:10.1039/c4dt01728e

data_7031703
_publ_section_title
;
 Light-induced spin-state switching in the mixed crystal series of the 2D
 coordination network {[Zn1-xFex(bbtr)3](BF4)2}\\infty : optical
 spectroscopy and cooperative effects.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17786
_journal_page_last               17796
_journal_paper_doi               10.1039/c4dt01728e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H36 N18 Zn1, 2(B1 F4)'
_chemical_formula_sum            'C24 H36 B2 F8 N18 Zn'
_chemical_formula_weight         815.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
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Olex2 1.2-beta
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_computing_cell_refinement
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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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_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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_computing_data_reduction
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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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  1 phi      0.50  360.00   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     719
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'dectris-CrysAlisPro-abstract goniometer imported dectris images'
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_diffrn_radiation_monochromator  synchrotron
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.094
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_diffrn_source                   synchrotron
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_exptl_absorpt_coefficient_mu    0.745
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            yellow
_exptl_crystal_colour_primary    yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         950
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_refine_ls_R_factor_all          0.0847
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1483P)^2^+1.2508P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             950
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7031703--7031707.cif.'
_cod_original_cell_volume        876.99(10)
_cod_database_code               7031703
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'