A mixed phosphine sulfide/selenide structure as an instructional example for how to evaluate the quality of a model.
Parkin, Sean; Cunningham, Jeremy; Rawls, Brian; Bender, John E.; Staples, Richard J.; Biros, Shannon M.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 246–253; doi:10.1107/S2056989023002700

data_2022724
_publ_section_title
;
 A mixed phosphine sulfide/selenide structure as an instructional example
 for how to evaluate the quality of a model.
;
_journal_coeditor_code           DJ2064
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              246
_journal_page_last               253
_journal_paper_doi               10.1107/S2056989023002700
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_moiety         'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_sum            'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_weight         501.46
_chemical_name_systematic
;
1,2-(Ethene-1,2-diyl)bis(diphenylphoshpine sulfide/selenide)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2833(2)
_cell_length_b                   13.1643(2)
_cell_length_c                   14.2478(2)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.049
_cell_measurement_theta_min      3.102
_cell_volume                     2303.88(6)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>Olex2</i> (Dolomanov <i>et al</i>., 2009; Bourhis <i>et al</i>.,
2015),
<i>Mercury</i> (Macrae <i>et al.</i>,  2020),
<i>ShelXle</i> (H\"ubschle <i>et al</i>., 2011),
<i>CrystalExplorer</i> (Spackman <i>et al</i>., 2021),
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24246
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.042
_diffrn_reflns_theta_min         4.573
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.320
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1023
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1619 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al</i>., 2013).
;
_refine_ls_abs_structure_Flack   0.018(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                4155
_reflns_number_total             4187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2064sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022724.cif.'
_cod_database_code               2022724
_cod_database_fobs_code          2022724
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.321
_shelx_hkl_checksum              20359
_shelx_res_checksum              36030