Structure of a bicyclic guanidinium nitrite salt
Meetsma, A.; van Aken, E.; Wynberg, H.; Acta Crystallographica Section C 48 (1992) 1874–1876; doi:10.1107/S0108270192002282

data_2000558
_publ_section_title
;
 Structure of a bicyclic guanidinium nitrite salt
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1874
_journal_page_last               1876
_journal_paper_doi               10.1107/S0108270192002282
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C7 H14 N4 O2       '
_chemical_formula_moiety         ' C7 H14 N3,N1 O2       '
_chemical_formula_sum            'C7 H14 N4 O2'
_chemical_formula_weight         186.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   6.6570(10)
_cell_length_b                   8.7420(10)
_cell_length_c                   15.8940(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      19.18
_cell_measurement_theta_min      10.18
_cell_volume                     907.25(18)
_computing_data_collection       CAD-4F
_computing_molecular_graphics    'PLUTO (Meetsma)'
_computing_publication_material  'XTAL (Hall & Stewart), PLATON (Spek)'
_computing_structure_refinement  'CRYLSQ (Olthof-Hazekamp)'
_computing_structure_solution    'SHELXS86 (Sheldrick)'
_diffrn_ambient_temperature      130
_diffrn_measurement_device       CAD-4F
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard Mo anode'
_diffrn_radiation_type           'X-ray MoKalpha mean'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2451
_diffrn_reflns_reduction_process
;
 Standard. Lp correction.
;
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.0961
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_density_diffrn    1.3633
_exptl_crystal_description
;
 Large transparent multi-layer plate-shaped
;
_exptl_crystal_F_000             400.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.816
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.0406
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/sigma2(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_observed_criterion       I>2.5sigma(I)
_cod_data_source_file            na0014.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_matrix_type' tag value 'full-matrix' was replaced with
'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/sigma2(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/sigma2(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        907.24(18)
_cod_original_sg_symbol_H-M      ' P 21/c   '
_cod_original_formula_sum        ' C7 H14 N4 O2       '
_cod_database_code               2000558