#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004688
loop_
_publ_author_name
'Martin, A.'
'Pinkerton, A. A.'
_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       3θ/2θ
_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/σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Cl1 .04296(6) .38504(5) .73141(4) .01470(10) Uani ?
Cl2A .48420(10) .12244(9) .80259(7) .0121(2) Uiso ?
Cl2B .46970(10) .09570(10) .77591(8) .0182(2) Uiso ?
O1 .1661(2) .52070(10) .71090(10) .0197(4) Uani ?
O2 -.0401(2) .4397(2) .83260(10) .0234(4) Uani ?
O3 .1550(2) .30670(10) .75450(10) .0209(4) Uani ?
O4 -0.1032(2) .2734(2) .62450(10) .0206(4) Uani ?
O5A .5098(4) .1876(3) .7122(2) .0221(6) Uiso ?
O5B .5062(4) .2206(3) .7376(2) .0173(6) Uiso ?
O6B .6440(4) .1125(3) .8429(2) .0203(6) Uiso ?
O6A .6560(4) .0993(3) .8174(2) .0205(6) Uiso ?
O7A .3302(4) -.0397(3) .7457(2) .0239(9) Uani ?
O7B .3681(5) -.0590(4) .6821(4) .0520(10) Uani ?
O8B .3547(5) .1233(5) .8660(3) .0590(10) Uani ?
O8A .4475(5) .2178(5) .9087(3) .0420(10) Uani ?
N1 .0788(2) .0536(2) .31720(10) .0168(4) Uani ?
N2 .2518(2) .0883(2) .48830(10) .0215(5) Uani ?
N3 .2834(2) .3142(2) .46540(10) .0156(4) Uani ?
N4 .3032(2) .5429(2) .45090(10) .0185(5) Uani ?
N5 .0078(2) .3365(2) .40050(10) .0165(4) Uani ?
N6 -0.3967(2) .5610(2) .8366(2) .0219(5) Uani ?
N7 -0.4395(2) .7622(2) .8061(2) .0226(5) Uani ?
N8 -0.1359(2) .8050(2) .86830(10) .0166(4) Uani ?
N9 .1672(2) .8462(2) .93150(10) .0194(5) Uani ?
N10 -.0605(2) .7448(2) 1.02720(10) .0213(5) Uani ?
C1 .2015(3) .1528(2) .4230(2) .0155(5) Uani ?
C2 .1956(3) .3936(2) .4364(2) .0150(5) Uani ?
C3 -0.3221(3) .7090(2) .8398(2) .0174(5) Uani ?
C4 -.0143(3) .7949(2) .9412(2) .0164(5) Uani ?
H1 .0406 .0969 .2687 .0219 Uiso calc
H2 .0299 -0.0602 .2904 .0219 Uiso calc
H3 .3387 .1563 .5638 .0279 Uiso calc
H4 .2009 -0.0259 .4595 .0279 Uiso calc
H5 .2467 .6033 .4314 .0240 Uiso calc
H6 .4366 .5892 .4808 .0240 Uiso calc
H7 -0.0447 .3995 .3813 .0214 Uiso calc
H8 -0.0734 .2329 .3940 .0214 Uiso calc
H9 -0.3163 .5200 .8601 .0285 Uiso calc
H10 -0.5301 .4971 .8107 .0285 Uiso calc
H11 -0.3905 .8667 .8076 .0294 Uiso calc
H12 -0.5724 .6956 .7806 .0294 Uiso calc
H13 .2579 .8410 .9820 .0252 Uiso calc
H14 .2060 .8881 .8742 .0252 Uiso calc
H15 .0334 .7406 1.0760 .0276 Uiso calc
H16 -0.1874 .7132 1.0395 .0276 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Cl1 O2 110.00(10) y
O1 Cl1 O3 108.50(10) y
O1 Cl1 O4 108.64(9) y
O2 Cl1 O3 109.90(10) y
O2 Cl1 O4 110.20(10) y
O3 Cl1 O4 109.50(10) y
O5A Cl2A O6A 103.1(3) y
O5A Cl2A O7A 107.4(3) y
O5A Cl2A O8A 114.1(3) y
O6A Cl2A O7A 105.5(3) y
O6A Cl2A O8A 115.1(3) y
O7A Cl2A O8A 110.9(3) y
O5B Cl2B O6B 112.1(3) y
O5B Cl2B O7B 112.9(3) y
O5B Cl2B O8B 105.6(3) y
O6B Cl2B O7B 113.1(3) y
O6B Cl2B O8B 103.9(3) y
O7B Cl2B O8B 108.5(4) y
C1 N3 C2 121.2(2) y
C3 N8 C4 121.3(2) y
N1 C1 N2 118.4(2) y
N1 C1 N3 124.0(2) y
N2 C1 N3 117.5(2) y
N3 C2 N4 117.3(2) y
N3 C2 N5 124.5(2) y
N4 C2 N5 118.1(2) y
N6 C3 N7 118.2(2) y
N6 C3 N8 124.8(2) y
N7 C3 N8 116.9(2) y
N8 C4 N9 117.6(2) y
N8 C4 N10 124.4(2) y
N9 C4 N10 117.9(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 O1 1.445(2) y
Cl1 O2 1.428(2) y
Cl1 O3 1.444(2) y
Cl1 O4 1.438(2) y
Cl2A O5A 1.467(5) y
Cl2A O6A 1.448(5) y
Cl2A O7A 1.459(4) y
Cl2A O8A 1.392(5) y
Cl2B O5B 1.421(4) y
Cl2B O6B 1.475(5) y
Cl2B O7B 1.400(5) y
Cl2B O8B 1.450(5) y
N1 C1 1.337(3) y
N2 C1 1.326(3) y
N3 C1 1.340(3) y
N3 C2 1.341(3) y
N4 C2 1.331(3) y
N5 C2 1.334(3) y
N6 C3 1.339(3) y
N7 C3 1.332(3) y
N8 C3 1.338(3) y
N8 C4 1.334(3) y
N9 C4 1.331(3) y
N10 C4 1.335(3) y
