The crystal structures of the low-temperature and high-pressure polymorphs of nitric acid.
Allan, D. R.; Marshall, W. G.; Francis, D. J.; Oswald, I. D. H.; Pulham, C. R.; Spanswick, C.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3736–3743; doi:10.1039/b923975h

data_7024986
_publ_section_title
;
 The crystal structures of the low-temperature and high-pressure
 polymorphs of nitric acid.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3736
_journal_page_last               3743
_journal_paper_doi               10.1039/b923975h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'H1 N1 O3'
_chemical_formula_sum            'H N O3'
_chemical_formula_weight         63.01
_chemical_melting_point          231
_chemical_name_systematic        'Nitric acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-09-07
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90.055(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.3689(3)
_cell_length_b                   8.6046(4)
_cell_length_c                   16.4141(9)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    210
_cell_measurement_theta_max      58
_cell_measurement_theta_min      5
_cell_volume                     899.52(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      210
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16407
_diffrn_reflns_theta_full        28.786
_diffrn_reflns_theta_max         29.985
_diffrn_reflns_theta_min         2.482
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             512
_exptl_crystal_size_max          4.00
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1800
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000330
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
8.73 12.1 3.83
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1166
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1166
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1636
_reflns_number_total             2545
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   3.11
_oxford_diffrn_Wilson_scale      5.36
_oxford_refine_ls_scale          0.653(2)
_oxford_structure_analysis_title 'cp6003 in P2(1)/c'
_cod_data_source_file            b923975h.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'H1 N1 O3'
_cod_database_code               7024986