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_2312180
_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            'C38 H28 Fe N6 S2'
_chemical_formula_weight         688.63
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_cell_length_b                   12.26410(10)
_cell_length_c                   16.92340(10)
_cell_measurement_reflns_used    16846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.818
_cell_measurement_theta_min      1.882
_cell_volume                     3250.29(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
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_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0352
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    0.463
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       Needle
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_refine_diff_density_max         0.388
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7586
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0370
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             7586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Bia_Pmono_183K.cif
_cod_data_source_block           SC2_183K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3250.29(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312180
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_shelx_res_checksum              94463
_shelx_hkl_checksum              69194