Energetic materials: variable-temperature crystal structures of two biguanidinium dinitramides
Bolotina, Nadezhda B.; Hardie, Michaele J.; Pinkerton, A. Alan; Journal of Applied Crystallography 36 (2003) 1334–1341; doi:10.1107/S0021889803016182

data_2300013
_publ_section_title
;
 Energetic materials: variable-temperature crystal structures of two
 biguanidinium dinitramides
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1334
_journal_page_last               1341
_journal_paper_doi               10.1107/S0021889803016182
_journal_volume                  36
_journal_year                    2003
_chemical_formula_moiety         C2H8N8O4
_chemical_formula_sum            'C2 H8 N8 O4'
_chemical_formula_weight         208.16
_chemical_name_common            'biguanidium mono-dinitramide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                83.518(2)
_cell_angle_beta                 80.343(2)
_cell_angle_gamma                79.867(2)
_cell_formula_units_Z            2
_cell_length_a                   4.3738(3)
_cell_length_b                   9.4027(5)
_cell_length_c                   10.7433(6)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      16.54
_cell_measurement_theta_min      5.68
_cell_volume                     427.18(4)
_computing_cell_refinement       'Siemens SAINT, 1996b'
_computing_data_collection       'Siemens SMART, 1996a'
_computing_data_reduction        'Siemens SAINT, 1996b'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and the Toledo cifomatic'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measurement_device       Platform
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5746
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.990291
_exptl_absorpt_correction_T_min  0.535342
_exptl_absorpt_correction_type   'Empirical :Multipole Expansion'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.23mm
_exptl_crystal_size_mid          0.15mm
_exptl_crystal_size_min          0.06mm
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.038(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.177
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_obs          0.0689
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1825
_refine_ls_wR_factor_obs         0.1452
_reflns_number_observed          1070
_reflns_number_total             2111
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            do0021.cif
_cod_data_source_block           I298K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2300013