Kinetic behaviour investigations and crystal structure of nitric acid dihydrate
Lebrun, N.; Mahe, F.; Lamiot, J.; Foulon, M.; Petit, J. C.; Prevost, D.; Acta Crystallographica Section B 57 (2001) 27–35; doi:10.1107/S0108768100014506

data_2103552
_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
_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       \w--2\q
_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/[\s^2^(Fo^2^)+(0.0375P)^2^], P=(Fo^2^+2Fc^2^)/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