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_2312769
_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_absolute_configuration unk
_chemical_formula_moiety         'C14 H18 N4 O4, C6 H12 N4'
_chemical_formula_sum            'C20 H30 N8 O4'
_chemical_formula_weight         446.513
_chemical_name_systematic
'Bis(Hexamethylenetetraamine) m-benzenedicarboxylic acid'
_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'
_symmetry_Int_Tables_number      19
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9874(2)
_cell_length_b                   13.8458(4)
_cell_length_c                   21.4834(6)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    180
_cell_measurement_theta_max      43.5592
_cell_measurement_theta_min      2.3998
_cell_volume                     2078.44(10)
_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 0.9913
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.9913
_diffrn_reflns_Laue_measured_fraction_max 0.9945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            365157
_diffrn_reflns_point_group_measured_fraction_full 0.9939
_diffrn_reflns_point_group_measured_fraction_max 0.9962
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6872
_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    1.427
_exptl_crystal_description       needle
_exptl_crystal_F_000             952.669
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.1367
_refine_diff_density_min         -0.0805
_refine_diff_density_rms         0.0179
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_d_res_high            0.7108
_refine_ls_d_res_low             10.7417
_refine_ls_goodness_of_fit_ref   1.1339
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1339
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+0.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0290
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                5930
_reflns_number_total             6033
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            dk5134.cif
_cod_data_source_block           mo_MIPVOW_0m
_cod_depositor_comments
'Adding full bibliography for 2312765--2312773.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2312769
_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:           2024-01-31_14-37-45
;
_shelx_refln_list_code           4
_olex2_submission_original_sample_id MIPVOW
_olex2_submission_special_instructions 'No special instructions were received'