Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate
Francesca P. A. Fabbiani; Gernot Buth; Demetrius C. Levendis; Aurora; J.; Cruz-Cabeza'; Chem.Commun. 50 (2014) 1817–; doi:10.1039/c3cc48466a

data_7111908
_publ_section_title
;
 Pharmaceutical hydrates under ambient conditions from high-pressure
 seeds: a case study of GABA monohydrate
;
_journal_name_full               Chem.Commun.
_journal_page_first              1817
_journal_paper_doi               10.1039/c3cc48466a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N O2, H2 O'
_chemical_formula_sum            'C4 H11 N O3'
_chemical_formula_weight         121.14
_chemical_name_common            'GABA monohydrate'
_chemical_name_systematic
;
4-aminobutanoic acid monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.598(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.276(6)
_cell_length_b                   5.6339(3)
_cell_length_c                   14.3645(10)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.30
_cell_volume                     1151.6(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  'PLATON, XCIF, ENCIFER, SHELXLE'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2012)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.410
_diffrn_measured_fraction_theta_max 0.387
_diffrn_measurement_device       'Bruker AXS SMART APEX'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.410
_diffrn_reflns_Laue_measured_fraction_max 0.387
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3751
_diffrn_reflns_point_group_measured_fraction_full 0.410
_diffrn_reflns_point_group_measured_fraction_max 0.387
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.120
_diffrn_reflns_theta_min         2.802
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V.2008/1
SHADE (Parsons, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.096
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         463
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0688P)^2^+0.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                405
_reflns_number_total             463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48466a.txt
_cod_data_source_block           gaba_monohydrate_0p44_GPa
_cod_database_code               7111908
_shelxl_version_number           2013-3
_shelx_res_checksum              12219
_shelx_hkl_checksum              63387