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_1567357
_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'
_chemical_formula_sum            'C6 Mo O6'
_chemical_formula_weight         263.995
_chemical_name_systematic        Molybdenumhexacarbonyl
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method
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Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
_cell_angle_alpha                90
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_cell_length_c                   6.35094(5)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.0830
_cell_measurement_theta_min      3.1790
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_computing_cell_refinement
;
CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)
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_computing_data_collection
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CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)
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CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)
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Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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olex2.refine 1.5-alpha (Bourhis <i>et al.</i>,  2015)
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_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9724
_diffrn_measurement_device       'abstract diffractometer'
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'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
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_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         3.04
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.086
_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'
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       block
_exptl_crystal_F_000             471.048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6672
_refine_diff_density_min         -0.5214
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0215
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0215
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1379
_reflns_number_total             1407
_reflns_threshold_expression     I>=2u(I)
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_cod_database_code               1567357