Oxygen <i>versus</i> nitrogen interactions in lithium dinitramidate dihydrate and pyridinium dinitramidate
Klapötke, Thomas M.; Krumm, Burkhard; Scherr, Matthias; Acta Crystallographica Section C 64 (2008) m17–m19; doi:10.1107/S0108270107054212

data_2016417
_publ_section_title
;
 Oxygen <i>versus</i> nitrogen interactions in lithium dinitramidate
 dihydrate and pyridinium dinitramidate
;
_journal_coeditor_code           SQ3109
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m17
_journal_page_last               m19
_journal_paper_doi               10.1107/S0108270107054212
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H6 N + , N3 O4 -'
_chemical_formula_moiety         'C5 H6 N + , N3 O4 -'
_chemical_formula_sum            'C5 H6 N4 O4'
_chemical_formula_weight         186.126
_chemical_name_systematic
;
pyridinium dinitramidate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                pyH_N3O4_bx490_Scherr
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.281(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.7009(2)
_cell_length_b                   14.4548(7)
_cell_length_c                   14.6214(8)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.9945
_cell_measurement_theta_min      3.9501
_cell_volume                     780.00(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3991
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006) (empirical absorption
correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5850(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                881
_reflns_number_total             1537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3109.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016417
_cod_database_fobs_code          2016417