Spin crossover and reversible single-crystal to single-crystal transformation behaviour in two cyanide-bridged mixed-valence {FeFe} clusters.
Zheng, Chunyang; Xu, Juping; Wang, Feng; Tao, Jun; Li, Dongfeng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17254–17263; doi:10.1039/c6dt03436e

data_7040721
_publ_section_title
;
 Spin crossover and reversible single-crystal to single-crystal
 transformation behaviour in two cyanide-bridged mixed-valence {FeFe}
 clusters.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17254
_journal_page_last               17263
_journal_paper_doi               10.1039/c6dt03436e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C66 H70 B2 Cl2 Fe4 N26 O9'
_chemical_formula_weight         1687.40
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-02 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       Block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+3.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03436e2.cif
_cod_data_source_block           2_H2O-re-100K
_cod_depositor_comments
'Adding full bibliography for 7040715--7040730.cif.'
_cod_database_code               7040721
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.898
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_shelx_res_checksum              41474