Preliminary observations of the interplay of radiation damage with spin crossover
Chernyshov, Dmitry; Dyadkin, Vadim; Törnroos, Karl Wilhelm; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S205252062200467X

data_2108977
_publ_section_title
;
 Preliminary observations of the interplay of radiation damage with spin
 crossover
;
_journal_coeditor_code           WU5003SUP1
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_journal_name_full               'Acta Crystallographica Section B'
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;
;
_journal_paper_doi               10.1107/S205252062200467X
_journal_volume                  78
_journal_year                    2022
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;
2022-05-09 # Formatted by IUCr publCIF

;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      257(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78405
_diffrn_reflns_av_R_equivalents  0.0074
_diffrn_reflns_av_unetI/netI     0.0040
_diffrn_reflns_Laue_measured_fraction_full 0.948
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.948
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_diffrn_reflns_theta_full        28.062
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_min         2.134
_diffrn_source                   synchrotron
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       ' hexagonal flat prism'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         397
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+2.6123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                393
_reflns_number_total             397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wu5003sup1.cif
_cod_data_source_block           1st_257K
_cod_original_cell_volume        1489.71(11)
_cod_original_formula_sum        'C8.25 H25.50 Br1.50 Fe0.75 N4.50 O0.75'
_cod_database_code               2108977
_publcif_datablock.id            {2a2595ad-514b-49ce-ab0b-88a369b95364}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.322
_shelx_estimated_absorpt_t_max   0.441
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.144
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              9883
_shelx_hkl_checksum              51660
_cod_database_fobs_code 2108977