Structural insight into the cooperativity of spin crossover compounds.
Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 354–367; doi:10.1107/S2052520623005814

data_2312254
_publ_section_title
;
 Structural insight into the cooperativity of spin crossover compounds.
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              354
_journal_page_last               367
_journal_paper_doi               10.1107/S2052520623005814
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'C10.86 H8 Fe0.29 N1.71 S0.57'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
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_diffrn_measurement_device_type  '4-circle diffractometer'
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_exptl_absorpt_coefficient_mu    0.431
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
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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^)+(0.0346P)^2^+1.4432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Bia_dw4400_335K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_database_code               2312254
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              81387
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