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_2312263
_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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_cell_length_b                   15.1732(6)
_cell_length_c                   17.6021(5)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    290(2)
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_cell_volume                     3458.6(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  '4-circle diffractometer'
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    0.435
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6880
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_refine_ls_R_factor_all          0.2261
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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^)+(0.0366P)^2^+1.3662P] 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_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_database_code               2312263
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              60377
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