A new crystalline phase of nitric acid dihydrate
Lebrun, Nathalie; Mahe, Fabrice; Lamiot, Jocelyne; Foulon, Michel; Petit, Jean Claude; Acta Crystallographica Section C 57 (2001) 1129–1131; doi:10.1107/S0108270101010101

data_2012281
_publ_section_title
;
 A new crystalline phase of nitric acid dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1129
_journal_page_last               1131
_journal_paper_doi               10.1107/S0108270101010101
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'H N O3 , 2H2 O'
_chemical_formula_moiety         'N O3, H3 O, H2 O'
_chemical_formula_sum            'H5 N O5'
_chemical_formula_weight         99.05
_chemical_name_systematic        'Nitric acid dihydrate'
_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
_cell_angle_beta                 97.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.674(3)
_cell_length_b                   12.920(4)
_cell_length_c                   6.484(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225
_cell_measurement_theta_max      8
_cell_measurement_theta_min      3
_cell_volume                     803.1(5)
_computing_cell_refinement       'PW1100 software'
_computing_data_collection       'PW1100 software (Philips, 19??)'
_computing_data_reduction        'PW1100 software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      225
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .66
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_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  0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            503
_diffrn_reflns_theta_full        15
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        11.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             416
_exptl_crystal_size_rad          unknown
_refine_diff_density_max         .14
_refine_diff_density_min         -.15
_refine_ls_extinction_coef       .009(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     140
_refine_ls_number_reflns         414
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .083
_refine_ls_wR_factor_ref         .083
_reflns_number_gt                414
_reflns_number_total             467
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk1488.cif
_cod_data_source_block           NAD
_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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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        803.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012281
_cod_database_fobs_code          2012281