A chiral diamine: practical implications of a three-stereoisomer cocrystallization
Dolinar, Brian S.; Samedov, Kerim; Maloney, Andrew G. P.; West, Robert; Khrustalev, Victor N.; Guzei, Ilia A.; Acta Crystallographica Section C 74 (2018) 54–61; doi:10.1107/S2053229617017168

data_2020979
_publ_section_title
;
 A chiral diamine: practical implications of a three-stereoisomer
 cocrystallization
;
_journal_coeditor_code           YP3148
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               61
_journal_paper_doi               10.1107/S2053229617017168
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C28 H44 N2'
_chemical_formula_moiety         'C28 H44 N2'
_chemical_formula_sum            'C28 H44 N2'
_chemical_formula_weight         408.65
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^3^-Bis[2,6-bis(propan-2-yl)phenyl]butane-2,3-diamine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-dev (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.810(13)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.992(5)
_cell_length_b                   12.399(5)
_cell_length_c                   23.385(9)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.391
_cell_measurement_theta_min      2.396
_cell_volume                     3763(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
APEX3 (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67111
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.744
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+2.4243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5851
_reflns_number_total             7718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3148sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3762(2)
_cod_database_code               2020979
_cod_database_fobs_code          2020979
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              37502
_shelx_res_checksum              15720