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_1567376
_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_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
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_cell_length_c                   6.41647(4)
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_cell_measurement_temperature    110
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_cell_measurement_theta_min      2.9930
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_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9731
_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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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.98
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_exptl_absorpt_coefficient_mu    5.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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'
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       block
_exptl_crystal_F_000             485.961
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6888
_refine_diff_density_min         -0.3533
_refine_ls_extinction_coef       0.0054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0596
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0596
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                1367
_reflns_number_total             1446
_reflns_threshold_expression     I>=2u(I)
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_cod_data_source_block           MoC6O6_20100_solution_nosphera2
_cod_original_cell_volume        862.886(12)
_cod_database_code               1567376