Salts of 4-aminobutyric acid and 6-aminohexanoic acid behaving as molecular Velcro
Rademeyer, Melanie; van der Westhuizen, Belinda; CrystEngComm  (2017) –; doi:10.1039/C7CE01597F

data_7229444
_publ_section_title
;
 Salts of 4-aminobutyric acid and 6-aminohexanoic acid behaving as
 molecular Velcro
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01597F
_journal_year                    2017
_chemical_formula_moiety         'C6 H14 N O2, Br, 0.5(H2 O)'
_chemical_formula_sum            'C6 H15 Br N O2.5'
_chemical_formula_weight         221.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6835(16)
_cell_length_b                   4.9623(3)
_cell_length_c                   12.5219(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.75
_cell_volume                     1843.10(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.157
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    4.418
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_correction_T_min  0.3790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00240(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0153P)^2^+1.7059P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1835
_reflns_number_total             2047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01597f2.cif
_cod_data_source_block           shelxl_CCDC4
_cod_depositor_comments
;

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     ' 2(C6 H14 N O2), 2(Br), H2 O'
_cod_original_formula_sum        'C12 H30 Br2 N2 O5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     442.20
_cod_database_code               7229444
_shelxl_version_number           2013-2
_shelx_res_checksum              80833