#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/35/2103552.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_2103552
loop_
_publ_author_name
'Lebrun, N.'
'Mahe, F.'
'Lamiot, J.'
'Foulon, M.'
'Petit, J. C.'
'Prevost, D.'
_publ_section_title
;
 Kinetic behaviour investigations and crystal structure of nitric acid
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              27
_journal_page_last               35
_journal_paper_doi               10.1107/S0108768100014506
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'H N O3,2(H2 O)'
_chemical_formula_sum            'H5 N O5'
_chemical_formula_weight         99.04
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.509(3)
_cell_length_b                   7.619(4)
_cell_length_c                   6.253(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5.5
_cell_volume                     795.5(14)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'Philips PW1100 software'
_computing_molecular_graphics    'ORTEP-III (Burnett and Johnson, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrix, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0417
_diffrn_reflns_av_sigmaI/netI    .0378
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3665
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       Cylindrical
_exptl_crystal_F_000             416
_exptl_crystal_size_rad          .5
_refine_diff_density_max         .3
_refine_diff_density_min         -.2
_refine_ls_extinction_coef       .040(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.343
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_restrained_S_obs      1.434
_refine_ls_R_factor_all          .0455
_refine_ls_R_factor_gt           .0324
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0375P)²], P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0949
_refine_ls_wR_factor_ref         .0920
_reflns_number_gt                1315
_reflns_number_total             1567
_reflns_threshold_expression     >sigma(I)
_cod_data_source_file            gs0002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        796(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H5 N1 O5'
_cod_database_code               2103552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
NA .0201(5) .0215(7) .0331(7) -.0002(5) .0070(5) .0024(6)
O1A .0192(5) .0210(5) .0522(8) -.0019(4) .0045(5) .0013(6)
O2A .0314(6) .0190(6) .0517(8) -.0006(5) .0097(5) .0022(6)
O3A .0188(5) .0327(7) .0593(9) .0036(5) .0039(5) .0031(7)
NB .0201(6) .0217(6) .0315(7) .0015(5) .0081(5) .0021(6)
O1B .0208(5) .0198(6) .0538(8) -.0021(4) .0031(5) .0002(6)
O2B .0325(6) .0168(5) .0493(8) .0006(5) .0041(5) .0034(6)
O3B .0188(5) .0296(7) .0478(7) .0045(4) .0067(5) .0084(6)
O4A .0204(6) .0228(6) .0324(7) -.0012(5) .0041(5) .0012(5)
O4B .0249(6) .0210(6) .0323(7) -.0028(5) .0040(5) -.0003(5)
O5A .0232(5) .0263(6) .0389(7) .0008(5) .0045(5) -.0024(6)
O5B .0248(6) .0311(7) .0460(8) .0009(5) .0054(5) -.0021(7)
loop_
_atom_site_label
_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_occupancy
_atom_site_type_symbol
NA .10177(7) .14924(18) .8655(2) .0251(3) Uani d 1 N
O1A .04054(6) .04734(14) .8034(2) .0321(3) Uani d 1 O
O2A .09168(6) .30802(15) .8536(2) .0346(3) Uani d 1 O
O3A .16836(6) .07946(16) .9337(2) .0387(3) Uani d 1 O
NB .38750(7) -.15648(18) 1.1057(2) .0244(3) Uani d 1 N
O1B .44779(6) -.05405(14) 1.1747(2) .0332(3) Uani d 1 O
O2B .39614(7) -.31434(14) 1.1393(2) .0347(3) Uani d 1 O
O3B .32115(6) -.08980(15) 1.0037(2) .0328(3) Uani d 1 O
O4A .07134(7) -.27208(16) .9186(2) .0260(3) Uani d 1 O
H1A .0632(15) -.143(4) .884(5) .086(9) Uiso d 1 H
H2A .1196(14) -.309(3) .902(4) .054(6) Uiso d 1 H
H3A .0366(13) -.338(3) .847(4) .054(7) Uiso d 1 H
O4B .41388(7) .27453(16) 1.0743(2) .0271(3) Uani d 1 O
H1B .4267(14) .158(4) 1.102(4) .066(8) Uiso d 1 H
H2B .3660(15) .300(3) 1.095(4) .067(7) Uiso d 1 H
H3B .4497(13) .345(3) 1.150(4) .047(6) Uiso d 1 H
O5A .20905(6) -.36788(17) .8978(2) .0305(3) Uani d 1 O
H4A .2401(16) -.275(3) .914(5) .065(7) Uiso d 1 H
H5A .2093(15) -.419(3) .780(5) .077(9) Uiso d 1 H
O5B .28264(7) .32933(18) 1.1298(2) .0351(4) Uani d 1 O
H4B .2453(18) .238(4) 1.044(5) .101(10) Uiso d 1 H
H5B .2622(13) .419(3) 1.085(4) .057(8) Uiso d 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2A NA O3A 123.50(10)
O2A NA O1A 119.20(10)
O3A NA O1A 117.40(10)
O2B NB O3B 122.30(10)
O2B NB O1B 119.70(10)
O3B NB O1B 118.00(10)
H3A O4A H2A 108(2)
H3A O4A H1A 117(2)
H2A O4A H1A 111(2)
H3B O4B H2B 110(2)
H3B O4B H1B 114(2)
H2B O4B H1B 111(2)
H4A O5A H5A 108(3)
H5B O5B H4B 105(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
NA O1A 1.286(2)
NA O2A 1.222(2)
NA O3A 1.235(2)
O4A H1A .99(3)
O4A H2A .93(2)
O4A H3A .81(3)
O5A H4A .88(3)
O5A H5A .83(3)
NB O1B 1.279(2)
NB O2B 1.223(2)
NB O3B 1.253(2)
O4B H1B .92(3)
O4B H2B .91(3)
O4B H3B .85(2)
O5B H4B .99(3)
O5B H5B .78(2)
