Computation screening for incorrectly determined cocrystal structures.
Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří; Acta crystallographica Section B, Structural science, crystal engineering and materials 81 (2025) 208–216; doi:10.1107/S205252062500068X

data_2312771
_publ_section_title
;
 Computation screening for incorrectly determined cocrystal structures.
;
_journal_coeditor_code           DK5134
_journal_issue                   2
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              208
_journal_page_last               216
_journal_paper_doi               10.1107/S205252062500068X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_moiety         'C34 H22 N4 O8'
_chemical_formula_sum            'C34 H22 N4 O8'
_chemical_formula_weight         613.074
_chemical_name_systematic
'1,2,4,5-Benzene tetracarboxylic acid bis(1,7-phenanthroline)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_cell_angle_alpha                91.067(4)
_cell_angle_beta                 102.473(4)
_cell_angle_gamma                106.000(4)
_cell_formula_units_Z            1
_cell_length_a                   7.0595(7)
_cell_length_b                   7.2153(7)
_cell_length_c                   13.9211(13)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    180
_cell_measurement_theta_max      36.8006
_cell_measurement_theta_min      2.9472
_cell_volume                     663.22(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86653
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Data were corrected for absorption effects using the Multi-Scan method (SADABS).'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             317.415
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.1636
_refine_diff_density_min         -0.1439
_refine_diff_density_rms         0.0395
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             6.9117
_refine_ls_goodness_of_fit_ref   1.1101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1101
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2678
_reflns_number_total             3045
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            dk5134.cif
_cod_data_source_block           mo_UNEBOE_0m
_cod_depositor_comments
'Adding full bibliography for 2312765--2312773.cif.'
_cod_database_code               2312771
_olex2_refinement_description
;
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Low
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-01-06_07-46-21
;
_olex2_submission_original_sample_id UNEBOE
_olex2_submission_special_instructions 'No special instructions were received'