Systematic Method for the Exploration, Representation, and Classification of the Diphenylalanine Solvatomorphic Space.
Chaker, Ziyad; Chervy, Pierre; Boulard, Yves; Bressanelli, Stéphane; Retailleau, Pascal; Paternostre, Maité; Charpentier, Thibault; The journal of physical chemistry. B 125 (2021) 9454–9466; doi:10.1021/acs.jpcb.1c04203

data_1564538
_publ_section_title
;
 Systematic Method for the Exploration, Representation, and Classification
 of the Diphenylalanine Solvatomorphic Space.
;
_journal_issue                   33
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9454
_journal_page_last               9466
_journal_paper_doi               10.1021/acs.jpcb.1c04203
_journal_volume                  125
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H20 N2 O3, 0.6(C3 H8 O),[+solv]'
_chemical_formula_sum            'C19.8 H24.8 N2 O3.6'
_chemical_formula_weight         348.40
_chemical_name_systematic
;
'2-[(2-azaniumyl-3-phenylpropanoyl)amino]-3-phenylpropanoate 
propan-1-ol solvate'
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6363(15)
_cell_length_b                   16.8157(8)
_cell_length_c                   10.0197(4)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9260
_cell_measurement_theta_min      3.7410
_cell_volume                     4150.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Dectris PILATUS3 R 200K-A area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'Hybrid Photon Counting area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     -2.00  86.00   0.25   60.00    --    7.10  57.00  60.00  352
  2  \w     33.00  89.00   0.25   60.00    --    7.10  57.00 -90.00  224
  3  \w     -2.00  82.00   0.25   60.00    --   -7.40  57.00-180.00  336
;
_diffrn_measurement_device       'kappa gonio four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268994000
_diffrn_orient_matrix_UB_12      0.0125903000
_diffrn_orient_matrix_UB_13      0.0139817000
_diffrn_orient_matrix_UB_21      0.0102085000
_diffrn_orient_matrix_UB_22      0.0294529000
_diffrn_orient_matrix_UB_23      0.0440309000
_diffrn_orient_matrix_UB_31      0.0013570000
_diffrn_orient_matrix_UB_32      0.0274454000
_diffrn_orient_matrix_UB_33      -0.0536373000
_diffrn_radiation_collimation
'Rigaku Integrated Confocal MaxFlux double bounce multi-layer mirror optics'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23151
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku micromax 003'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             1491
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2660
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                5361
_reflns_number_total             7445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            DiPhenAla_in_propan-1-ol-doublecell-PR2.cif
_cod_data_source_block           DiPhenAla_in_propan-1-ol-doublecell
_cod_original_formula_sum        'C19.80 H24.80 N2 O3.60'
_cod_database_code               1564538
_shelx_res_checksum              67304
_shelx_hkl_checksum              8872