High-pressure crystal structure of n-hexylamine.
Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625004504

data_2312851
_publ_section_title
;
 High-pressure crystal structure of n-hexylamine.
;
_journal_coeditor_code           VP3043
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625004504
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H15 N'
_chemical_formula_moiety         'C6 H15 N'
_chemical_formula_sum            'C6 H15 N'
_chemical_formula_weight         101.19
_chemical_name_systematic        n-Hexylamine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9050(9)
_cell_length_b                   17.549(7)
_cell_length_c                   5.5212(13)
_cell_measurement_pressure       500000
_cell_measurement_reflns_used    598
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.7380
_cell_measurement_theta_min      3.7490
_cell_volume                     669.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.548
_diffrn_measured_fraction_theta_max 0.496
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_measurement_specimen_support 'diamond anvil cell'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.136
_diffrn_reflns_theta_min         3.170
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       disc
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.090
_refine_diff_density_min         -0.092
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 128 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                373
_reflns_number_total             832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3043.cif
_cod_data_source_block           hexylamine_0_50GPa
_cod_original_cell_volume        669.1(3)
_cod_database_code               2312851
_shelx_hkl_checksum              30525
_shelx_res_checksum              1811