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_4336856
_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 Co N10 O6, 2(N3 O4), 2(H2 O)'
_chemical_formula_sum            'C2 H18 Co N16 O16'
_chemical_formula_weight         581.25
_chemical_name_common            Co(ANG)2(NO3)2(H2O)4
_chemical_name_systematic
'Bis(3-amino-1-nitroguanidine)cobalt(II) dinitramide tetrahydrate'
_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 Mar 27 23:17:29 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_update_record             29.08.2012
_cell_angle_alpha                90.00
_cell_angle_beta                 111.047(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2271(4)
_cell_length_b                   6.5441(2)
_cell_length_c                   13.1602(5)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4440
_cell_measurement_theta_min      4.2068
_cell_volume                     982.77(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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      -0.0158513000
_diffrn_orient_matrix_UB_12      0.1036693000
_diffrn_orient_matrix_UB_13      0.0024334000
_diffrn_orient_matrix_UB_21      -0.0601000000
_diffrn_orient_matrix_UB_22      -0.0271381000
_diffrn_orient_matrix_UB_23      -0.0226847000
_diffrn_orient_matrix_UB_31      -0.0006759000
_diffrn_orient_matrix_UB_32      -0.0163141000
_diffrn_orient_matrix_UB_33      0.0530439000
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9596
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         4.22
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0279P)^2^+0.3962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1744
_reflns_number_total             1980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402038x_si_002_15.cif
_cod_data_source_block           hx156
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_database_code               4336856