Energetic Materials: The Preparation and Structural Characterization of Three Biguanidinium Dinitramides
Pinkerton, A. Alan; Acta Crystallographica Section B 53 (1997) 504–512; doi:10.1107/S0108768196013183

data_2101848
_publ_section_title
;
 Energetic Materials: The Preparation and Structural Characterization
 of Three Biguanidinium Dinitramides
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              504
_journal_page_last               512
_journal_paper_doi               10.1107/S0108768196013183
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C2 H8 N8 O4'
_chemical_formula_weight         208.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.540(10)
_cell_angle_beta                 80.386(9)
_cell_angle_gamma                79.930(10)
_cell_formula_units_Z            2
_cell_length_a                   4.3686(4)
_cell_length_b                   9.404(2)
_cell_length_c                   10.7420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     426.82(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction
'PROCESS_MolEN_(Fair,_1990)_SORTAV (BLESSING, 1987)'
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR;_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1917
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        2.81
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.12E-04
_refine_ls_extinction_method     Isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1227
_reflns_number_total             1683
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk0035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        426.80(10)
_cod_database_code               2101848