FOX-7 (1,1-Diamino-2,2-dinitroethene): Trapped by Copper and Amines
Sonali Garg; Haixiang Gao; Damon A. Parrish; Jean'ne M. Shreeve; Inorganic Chemistry 50 (2011) 390–395; doi:10.1021/ic102136r

data_4324178
_publ_contact_author_address
;
Department of Chemistry
University of Idaho
Moscow, ID 83844
;
_publ_contact_author_email       jshreeve@uidaho.edu
_publ_contact_author_fax         208-885-9146
_publ_contact_author_name        'Dr J.M.Shreeve'
_publ_contact_author_phone       208-885-9146
_publ_section_title
;
 FOX-7 (1,1-Diamino-2,2-dinitroethene): Trapped by Copper and Amines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              390
_journal_page_last               395
_journal_paper_doi               10.1021/ic102136r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'K 1+, C2 H3 N4 O4 1-'
_chemical_formula_sum            'C2 H3 K N4 O4'
_chemical_formula_weight         186.18
_chemical_name_systematic
; 

 potassium (1-amino-2,2-dinitrovinyl)amide

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-04-13
_audit_creation_method
'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.685(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0375(8)
_cell_length_b                   13.4273(16)
_cell_length_c                   6.8708(8)
_cell_measurement_temperature    296(2)
_cell_volume                     628.05(13)
_computing_cell_refinement       'Bruker APEX2 v2009.3-0 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2009.3-0 (Bruker, 2009)'
_computing_data_reduction
;

Bruker SAINT v7.60A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)

;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6447
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                1332
_reflns_number_total             1553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic102136r_si_002_2.cif
_cod_data_source_block           shrv109
_cod_database_code               4324178