Gabapentin and gabapentin monohydrate
Ibers, James A.; Acta Crystallographica Section C 57 (2001) 641–643; doi:10.1107/S0108270101003341

data_2011957
_publ_section_title
;
 Gabapentin and gabapentin monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               643
_journal_paper_doi               10.1107/S0108270101003341
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H17 N O2, H2 O1'
_chemical_formula_moiety         'C9 H17 N O2, H2 O1'
_chemical_formula_sum            'C9 H19 N O3'
_chemical_formula_weight         189.25
_chemical_name_common            'gabapentin monohydrate'
_chemical_name_systematic
;
1-(aminomethyl)cyclohexaneacetic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.567(3)
_cell_length_b                   9.2153(18)
_cell_length_c                   7.6503(15)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     1025.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0579
_diffrn_reflns_av_sigmaI/netI    .0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9122
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .03
_refine_diff_density_max         .418
_refine_diff_density_min         -.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .974
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .974
_refine_ls_R_factor_all          .0997
_refine_ls_R_factor_gt           .0573
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.07Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1329
_reflns_number_gt                1550
_reflns_number_total             2461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1172.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1025.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011957
_cod_database_fobs_code          2011957