Energetic Materials: the Biguanidium Nitrates
Martin, A.; Pinkerton, A. A.; Schiemann, A.; Acta Crystallographica Section C 52 (1996) 966–970; doi:10.1107/S0108270195012200

data_2004685
_publ_section_title
;
 Energetic Materials: the Biguanidium Nitrates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              966
_journal_page_last               970
_journal_paper_doi               10.1107/S0108270195012200
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C2 H8 N5 1+, N O3 1-'
_chemical_formula_structural     'C2 H8 N5 1+, N O3 1-'
_chemical_formula_sum            'C2 H8 N6 O3'
_chemical_formula_weight         164.12
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 109.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.959(1)
_cell_length_b                   10.778(2)
_cell_length_c                   9.489(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     671.8(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    CAChe_(CAChe_Scientific,_1993)
_computing_publication_material  CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      193
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1518
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.3011
_refine_diff_density_min         -0.3540
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         1321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1321
_reflns_number_total             1403
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1041.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        671.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004685