Guanidinium nitrate
Katrusiak, A.; Szafrański, M.; Acta Crystallographica Section C 50 (1994) 1161–1163; doi:10.1107/S0108270193012272

data_2009875
_publ_section_title
;
 Guanidinium nitrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1161
_journal_page_last               1163
_journal_paper_doi               10.1107/S0108270193012272
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C H6 N4 O3'
_chemical_formula_weight         122.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 120.85(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.686(3)
_cell_length_b                   7.274(2)
_cell_length_c                   3.6290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     287.50(14)
_diffrn_measurement_device       'Kuma-4-circle \k-craddle'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            320
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         -0.16
_refine_diff_density_min         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     53
_refine_ls_number_reflns         281
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0366
_reflns_number_observed          281
_reflns_number_total             309
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            hu1064.cif
_cod_data_source_block           hu1064_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from 'P -2y' to 'C -2y' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        287.5(2)
_cod_original_sg_symbol_H-M      'C m'
_cod_original_formula_sum        'C1 H6 N4 O3'
_cod_database_code               2009875