One class classification as a practical approach for accelerating π-π co-crystal discovery.
Vriza, Aikaterini; Canaj, Angelos B.; Vismara, Rebecca; Kershaw Cook, Laurence J.; Manning, Troy D.; Gaultois, Michael W.; Wood, Peter A.; Kurlin, Vitaliy; Berry, Neil; Dyer, Matthew S.; Rosseinsky, Matthew J.; Chemical science 12 (2020) 1702–1719; doi:10.1039/d0sc04263c

data_1559744
_publ_section_title
;
 One class classification as a practical approach for accelerating \p-\p
 co-crystal discovery.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1702
_journal_page_last               1719
_journal_paper_doi               10.1039/d0sc04263c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '2(C13 H8 O2), 2(C8 H5)'
_chemical_formula_sum            'C42 H26 O4'
_chemical_formula_weight         594.63
_chemical_name_systematic        'bis-(6H-Benzo[c]chromen-6-one) pyrene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.514(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2950(5)
_cell_length_b                   16.3146(11)
_cell_length_c                   21.1379(18)
_cell_measurement_reflns_used    19143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5390
_cell_measurement_theta_min      1.8600
_cell_volume                     2859.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -110.00  15.00   1.00    5.00    --  -20.00 -68.00   0.00  125
  2  \w   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 120.00  125
  3  \w   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 240.00  125
  4  \w   -110.00  15.00   1.00    5.00    --  -20.00 -30.00  90.00  125
  5  \w   -110.00  15.00   1.00    5.00    --  -20.00 -30.00 270.00  125
  6  \w    -90.00  90.00   1.00    3.00    --    0.00   0.00   0.00  180
  7  \w    -90.00  90.00   1.00    3.00    --    0.00   0.00 180.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku 007HF rotating Mo anode equipped with Varimax confocal mirrors and an AFC12K goniometer and Saturn 724+ CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063195000
_diffrn_orient_matrix_UB_12      0.0109852000
_diffrn_orient_matrix_UB_13      0.0322827000
_diffrn_orient_matrix_UB_21      -0.0751261000
_diffrn_orient_matrix_UB_22      0.0192515000
_diffrn_orient_matrix_UB_23      -0.0069234000
_diffrn_orient_matrix_UB_31      -0.0405596000
_diffrn_orient_matrix_UB_32      -0.0373959000
_diffrn_orient_matrix_UB_33      0.0059251000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'Rotating anode'
_diffrn_source_type              'Rigaku 007HF'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1143
_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^)+(0.1546P)^2^+7.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4739
_reflns_number_total             6525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04263c2.cif
_cod_data_source_block           at149_100k_1
_cod_depositor_comments
;Adding full bibliography for 1559743--1559744.cif.

 Adding full bibliography for 1559743--1559744.cif.
;
_cod_database_code               1559744
_publcif_datablock.id            {78f95e1f-a1a6-4e9c-b380-906c6762f42e}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H26 O4'
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.968
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.824(6)
 0.176(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C21(H21), C18(H18), C9(H9), C3(H3), C20(H20), C26(H26),
 C4(H4), C25(H25), C27(H27), C5(H5), C11(H11), C19(H19), C10(H10), C12(H12),
 C39(H39), C40(H40), C42(H42), C32(H32), C36(H36), C44(H44), C43(H43), C35(H35),
  C38(H38), C31(H31)
;
_shelx_res_checksum              83659
_olex2_submission_original_sample_id AT149_100K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_publcif_funding_html
;
;