#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004005
loop_
_publ_author_name
'Padmanabhan, S.'
'Suresh, S.'
'Vijayan, M.'
_publ_contact_author
;
                             Prof. M. Vijayan
                             Molecular Biophysics Unit
                             Indian Institute of Science
                             Bangalore 560 012
                             INDIA
;
_publ_section_title
;
 <small>DL</small>-Proline Monohydrate
;
_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       'ω-2θ 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/[σ²(Fo²)+(0.0682P)²+0.3024P] where P = (Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0184(4) 0.0402(5) 0.0420(5) 0.0019(4) 0.0029(3) -0.0097(4)
O2 0.0268(5) 0.0415(6) 0.0495(6) -0.0107(4) 0.0047(4) -0.0094(4)
N1 0.0157(5) 0.0313(5) 0.0298(5) 0.0006(4) 0.0002(4) -0.0050(4)
C1 0.0180(6) 0.0327(6) 0.0263(6) -0.0005(4) 0.0002(4) 0.0011(4)
C2 0.0172(5) 0.0265(6) 0.0314(6) 0.0003(4) 0.0018(4) -0.0034(5)
C3 0.0401(8) 0.0591(10) 0.0306(7) -0.0162(7) 0.0077(6) -0.0112(7)
C4 0.0411(8) 0.0519(9) 0.0355(7) -0.0068(7) 0.0032(6) 0.0076(6)
C5 0.0432(8) 0.0306(7) 0.0478(8) -0.0042(6) -0.0023(6) 0.0053(6)
OW1 0.0477(7) 0.0621(8) 0.0489(7) 0.0059(6) 0.0076(6) -0.0075(6)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
O1 1 .2076(2) .60536(8) .02947(5) .0335(3) Uani d O
O2 1 .2496(2) .76870(9) .08009(5) .0393(3) Uani d O
N1 1 -0.2827(2) .58298(9) .05647(5) .0256(3) Uani d N
C1 1 .1256(2) .68583(10) .06274(6) .0256(3) Uani d C
C2 1 -0.1510(2) .68180(10) .08519(6) .0250(3) Uani d C
C3 1 -0.1742(3) .6678(2) .16111(7) .0433(4) Uani d C
C4 1 -0.3560(3) .57210(14) .17171(7) .0428(4) Uani d C
C5 1 -0.3127(3) .50003(12) .11117(8) .0405(4) Uani d C
OW1 1 .1879(3) .36355(12) .20966(8) .0529(4) Uani d O
H1N1 1 -0.193(3) .5538(14) .0224(8) .036(4) Uiso d H
H2N1 1 -0.433(4) .6022(13) .0419(9) .042(4) Uiso d H
H1C2 1 -0.233(3) .7457(14) .0698(8) .032(4) Uiso d H
H1C3 1 -0.450(4) .4498(16) .1013(9) .051(5) Uiso d H
H2C3 1 -0.141(4) .4584(19) .1131(11) .070(6) Uiso d H
H1C4 1 -0.320(4) .5298(17) .2150(10) .054(5) Uiso d H
H2C4 1 -0.540(4) .6023(17) .1701(10) .063(6) Uiso d H
H1C5 1 -.020(5) .6417(18) .1774(11) .073(7) Uiso d H
H2C5 1 -0.215(4) .736(2) .1850(11) .066(6) Uiso d H
H1W 1 .204(5) .336(2) .1732(13) .064(7) Uiso d H
H2W 1 .310(6) .363(2) .2313(17) .094(10) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C5 N1 C2 107.58(10) no
O2 C1 O1 126.17(11) no
O2 C1 C2 116.39(11) no
O1 C1 C2 117.43(10) no
N1 C2 C1 110.81(9) no
N1 C2 C3 104.86(10) no
C1 C2 C3 111.82(11) no
C4 C3 C2 105.83(11) no
C5 C4 C3 103.38(12) no
N1 C5 C4 102.64(11) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.2562(15) no
O2 C1 1.246(2) no
N1 C5 1.494(2) no
N1 C2 1.4970(15) no
C1 C2 1.527(2) no
C2 C3 1.537(2) no
C3 C4 1.518(2) no
C4 C5 1.512(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 N1 -5.45(15) yes
O2 C1 C2 N1 175.42(11) yes
N1 C2 C3 C4 -9.3(2) yes
C2 C3 C4 C5 30.4(2) yes
C3 C4 C5 N1 -39.6(2) yes
C2 N1 C5 C4 34.71(14) yes
C5 N1 C2 C3 -15.75(14) yes
O2 C1 C2 C3 -67.98(15) no
O1 C1 C2 C3 111.14(13) no
C5 N1 C2 C1 105.06(11) no
C1 C2 C3 C4 -129.46(13) no
