<small>DL</small>-Proline Monohydrate
Padmanabhan, S.; Suresh, S.; Vijayan, M.; Acta Crystallographica Section C 51 (1995) 2098–2100; doi:10.1107/S0108270195003465

data_2004005
_publ_contact_author
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                             Prof. M. Vijayan
                             Molecular Biophysics Unit
                             Indian Institute of Science
                             Bangalore 560 012
                             INDIA
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_publ_section_title
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 <small>DL</small>-Proline Monohydrate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2098
_journal_page_last               2100
_journal_paper_doi               10.1107/S0108270195003465
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'SIGMA Chemical Co.'
_chemical_formula_moiety         'C5 H9 N1 O2, H2 O1'
_chemical_formula_sum            'C5 H11 N O3'
_chemical_formula_weight         133.15
_chemical_name_common            'DL- PROLINE MONOHYDRATE'
_chemical_name_systematic        'DL- PROLINE MONOHYDRATE'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'SHELXL :was then edited'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.2740(10)
_cell_length_b                   12.0870(10)
_cell_length_c                   20.053(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      9.9
_cell_volume                     1278.3(3)
_computing_cell_refinement       'CAD4 Enraf-Nonius'
_computing_data_collection       'CAD4 Enraf-Nonius'
_computing_data_reduction        local
_computing_molecular_graphics    'PLUTO (Motherwell, 1982)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71068
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1391
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        3.85
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      1.38(2)
_exptl_crystal_density_method
;
flotation in a mixture of benzene and carbon tetrachloride
;
_exptl_crystal_description       chunky
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .63
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .23
_refine_diff_density_max         .231
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_obs          .0391
_refine_ls_shift/esd_max         -0.119
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.3024P] where P = (Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1107
_refine_ls_wR_factor_obs         .1066
_reflns_number_observed          1195
_reflns_number_total             1391
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1113.cif
_cod_data_source_block           DL-PROLINE
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.3024P] where P = (Fo^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.3024P] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2004005