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_4336852
_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 H10 Cl2 Cu N10 O4, 2(H2 O) '
_chemical_formula_sum            'C2 H14 Cl2 Cu N10 O6'
_chemical_formula_weight         408.67
_chemical_name_common            Cu(ANG)2(Cl)2(H2O)2
_chemical_name_systematic
'Bis(3-amino-1-nitroguanidine)copper(II) chloride 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
;
'Wed Mar 14 19:39:03 2012'
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CrysAlisPro, Oxford Diffraction Ltd.,
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_cell_angle_alpha                90.00
_cell_angle_beta                 118.106(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_c                   7.7625(8)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.2954
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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
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_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0033488000
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_diffrn_orient_matrix_UB_21      -0.0522766000
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_diffrn_orient_matrix_UB_31      0.0782660000
_diffrn_orient_matrix_UB_32      0.0290418000
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_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
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_diffrn_reflns_number            2831
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.945
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_refine_diff_density_max         0.417
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_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0350
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.3148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402038x_si_002_11.cif
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