<small>L</small>-Proline Monohydrate at 100 K
Janczak, Jan; Luger, Peter; Acta Crystallographica Section C 53 (1997) 1954–1956; doi:10.1107/S0108270197011487

data_2006842
_publ_section_title
;
 <small>L</small>-Proline Monohydrate at 100 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1954
_journal_page_last               1956
_journal_paper_doi               10.1107/S0108270197011487
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C5 H9 N O2, H2 O'
_chemical_formula_moiety         'C4H7(NH)COOH, H2O'
_chemical_formula_sum            'C5 H11 N O3'
_chemical_formula_weight         133.15
_chemical_name_common            'L-Proline Monohydrate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 95.79(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   20.431(4)
_cell_length_b                   6.1920(10)
_cell_length_c                   5.1360(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     646.4(2)
_computing_cell_refinement       'Stoe AED diffractometer software'
_computing_data_collection       'Stoe AED diffractometer software'
_computing_data_reduction        'Stoe AED diffractometer software'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and SCHAKAL92 (Keller, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Stoe AED'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1012
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   'Gaussian (Hall & Stewart, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      1.340
_exptl_crystal_density_method    'floation in benzene/carbon tetrachloride'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.122
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       72.E2(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_goodness_of_fit_obs   1.207
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         945
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.206
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.2792P]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_obs         .084
_reflns_number_observed          945
_reflns_number_total             945
_reflns_observed_criterion       F>2sigma(F)
_cod_data_source_file            ka1239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006842