Refinement of anomalous dispersion correction parameters in single-crystal structure determinations
Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael; IUCrJ 9 (2022) –; doi:10.1107/S2052252522006844

data_1567370
_publ_section_title
;
 Refinement of anomalous dispersion correction parameters in
 single-crystal structure determinations
;
_journal_coeditor_code           LT5050
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252522006844
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C6 Mo O6'
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_space_group_name_Hall           '-P 2ac 2n'
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_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
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_cell_measurement_theta_min      3.0190
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_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
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_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_max 0.9701
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
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_exptl_absorpt_correction_T_max  1.00000
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;
CrysAlisPro 1.171.42.24a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
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_refine_diff_density_min         -0.4087
_refine_ls_extinction_coef       0.0020(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0256
_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0256
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1344
_reflns_number_total             1430
_reflns_threshold_expression     I>=2u(I)
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_cod_original_cell_volume        851.299(13)
_cod_database_code               1567370