Transition Metal Complexes of 3-Amino-1-nitroguanidine as Laser Ignitible Primary Explosives: Structures and Properties
Niko Fischer; Manuel Joas; Thomas M. Klapötke; Jörg Stierstorfer; Inorganic Chemistry 52 (2013) 13791–13802; doi:10.1021/ic402038x

data_4336851
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         '+49 89 2180 77492'
_publ_contact_author_name        'Thomas M. Klapo\"tke'
_publ_contact_author_phone       '+49 89 2180 77491'
_publ_section_title
;
 Transition Metal Complexes of 3-Amino-1-nitroguanidine as Laser Ignitible
 Primary Explosives: Structures and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13791
_journal_page_last               13802
_journal_paper_doi               10.1021/ic402038x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         ' C2 H14 N10 O6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C2 H14 Cl2 N10 O14 Zn'
_chemical_formula_weight         538.52
_chemical_name_common            Zn(ANG)2(ClO4)2(H2O)2
_chemical_name_systematic
'Bis(3-amino-1-nitroguanidine)zinc(II) perchlorate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joerg Stierstorfer'
_audit_creation_date
;
'Tue Feb 08 20:29:14 2011'
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CrysAlisPro, Oxford Diffraction Ltd.,
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_cell_angle_beta                 126.024(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9056(5)
_cell_length_b                   12.5134(6)
_cell_length_c                   10.1931(7)
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.1886
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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_computing_publication_material
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_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0051176875
_diffrn_orient_matrix_UB_12      -0.0418609377
_diffrn_orient_matrix_UB_13      0.0574501026
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_diffrn_orient_matrix_UB_32      -0.0368071749
_diffrn_orient_matrix_UB_33      -0.0638112981
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
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_exptl_absorpt_coefficient_mu    1.937
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CrysAlisPro, Agilent Technologies,
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
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_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0457
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402038x_si_002_10.cif
_cod_data_source_block           gx083
_cod_original_cell_volume        815.53(9)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_original_formula_sum        ' C2 H14 Cl2 N10 O14 Zn '
_cod_database_code               4336851