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_2101849
_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 H11 N11 O9'
_chemical_formula_weight         333.18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            4
_cell_length_a                   6.4201(6)
_cell_length_b                   13.4080(10)
_cell_length_c                   14.584(2)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1255.4(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    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
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        77.31
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_description       tabular
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_exptl_crystal_size_min          0.24
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.040
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_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         0.032
_reflns_number_observed          992
_reflns_number_total             1439
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk0035.cif
_cod_data_source_block           III
_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        1255.4(4)
_cod_database_code               2101849