Two Energetic Ionic Materials: the Biguanidium Perchlorates
Martin, A.; Pinkerton, A. A.; Acta Crystallographica Section C 52 (1996) 1048–1052; doi:10.1107/S0108270195014624

data_2004688
_publ_section_title
;
 Two Energetic Ionic Materials: the Biguanidium Perchlorates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1048
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270195014624
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C2 H8 N5 1+, Cl1 O4 1-'
_chemical_formula_sum            'C2 H8 Cl N5 O4'
_chemical_formula_weight         201.57
_chemical_name_systematic        ' ?'
_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_type_scat_source           IntTabIV
_cell_angle_alpha                112.750(10)
_cell_angle_beta                 91.890(10)
_cell_angle_gamma                111.910(10)
_cell_formula_units_Z            4
_cell_length_a                   7.7421(9)
_cell_length_b                   9.874(2)
_cell_length_c                   12.267(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     784.9(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_Worksystem_(1994)
_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      100
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       3\q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3322
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        2.27
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.15E-5
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.677
_refine_ls_hydrogen_treatment
'H atoms placed in ideal positions (N-H 0.95\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         <0.001
_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         0.047
_reflns_number_observed          2680
_reflns_number_total             3069
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1092.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        784.9(6)
_cod_original_formula_sum        'C2 H8 Cl1 N5 O4'
_cod_database_code               2004688