#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:37 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324178
loop_
_publ_author_name
'Sonali Garg'
'Haixiang Gao'
'Damon A. Parrish'
'Jean'ne M. Shreeve'
_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       'ω 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/[σ²(Fo²)+(0.0376P)²+0.1805P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            ic102136r_si_002_2.cif
_cod_data_source_block           shrv109
_cod_database_code               4324178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.20631(5) 0.35767(3) 0.94015(5) 0.03307(12) Uani 1 1 d . . .
C1 C 0.18972(19) 0.65638(10) 1.4929(2) 0.0231(3) Uani 1 1 d . . .
C2 C 0.36099(19) 0.62300(10) 1.4174(2) 0.0224(3) Uani 1 1 d . . .
N3 N 0.1371(2) 0.59113(11) 1.6195(2) 0.0336(3) Uani 1 1 d . . .
H3A H 0.026(3) 0.5973(15) 1.639(3) 0.040 Uiso 1 1 d . . .
H3B H 0.194(3) 0.5388(17) 1.637(3) 0.040 Uiso 1 1 d . . .
N4 N 0.0995(2) 0.73844(11) 1.4439(2) 0.0367(3) Uani 1 1 d . . .
H4 H 0.154(3) 0.7691(16) 1.364(3) 0.044 Uiso 1 1 d . . .
N5 N 0.32579(17) 0.55992(9) 1.25396(17) 0.0261(3) Uani 1 1 d . . .
O6 O 0.14982(15) 0.53458(9) 1.18234(16) 0.0358(3) Uani 1 1 d . . .
O7 O 0.45697(17) 0.52719(11) 1.18079(19) 0.0466(3) Uani 1 1 d . . .
N8 N 0.54595(16) 0.65055(9) 1.51795(18) 0.0263(3) Uani 1 1 d . . .
O9 O 0.55996(16) 0.70551(9) 1.67009(17) 0.0400(3) Uani 1 1 d . . .
O10 O 0.69700(15) 0.62490(10) 1.46614(19) 0.0409(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K 0.03086(18) 0.0339(2) 0.03398(19) -0.00099(13) 0.00736(13) 0.00401(13)
C1 0.0215(6) 0.0250(7) 0.0231(6) -0.0041(5) 0.0062(5) -0.0019(5)
C2 0.0201(6) 0.0237(7) 0.0237(6) -0.0019(5) 0.0064(5) -0.0011(5)
N3 0.0332(7) 0.0290(7) 0.0452(8) 0.0057(6) 0.0219(6) 0.0022(5)
N4 0.0386(7) 0.0338(8) 0.0434(7) 0.0082(6) 0.0206(6) 0.0096(6)
N5 0.0272(6) 0.0272(6) 0.0244(6) -0.0014(5) 0.0075(5) 0.0022(5)
O6 0.0298(5) 0.0370(6) 0.0354(6) -0.0104(5) -0.0011(4) -0.0027(4)
O7 0.0424(6) 0.0581(8) 0.0454(7) -0.0186(6) 0.0224(6) 0.0048(6)
N8 0.0220(6) 0.0252(6) 0.0301(6) 0.0045(5) 0.0037(5) -0.0030(4)
O9 0.0400(6) 0.0406(7) 0.0343(6) -0.0097(5) 0.0002(5) -0.0117(5)
O10 0.0197(5) 0.0476(7) 0.0564(8) 0.0045(6) 0.0113(5) 0.0013(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C1 N3 122.13(14) . . ?
N4 C1 C2 123.97(13) . . ?
N3 C1 C2 113.90(13) . . ?
N8 C2 N5 122.13(12) . . ?
N8 C2 C1 119.58(12) . . ?
N5 C2 C1 118.18(11) . . ?
C1 N3 H3A 117.7(14) . . ?
C1 N3 H3B 117.2(15) . . ?
H3A N3 H3B 121(2) . . ?
C1 N4 H4 108.4(14) . . ?
O7 N5 O6 120.43(12) . . ?
O7 N5 C2 123.40(12) . . ?
O6 N5 C2 116.15(11) . . ?
O10 N8 O9 120.16(12) . . ?
O10 N8 C2 123.56(13) . . ?
O9 N8 C2 116.28(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.274(2) . ?
C1 N3 1.3507(19) . ?
C1 C2 1.4963(18) . ?
C2 N8 1.3610(17) . ?
C2 N5 1.3782(18) . ?
N3 H3A 0.83(2) . ?
N3 H3B 0.80(2) . ?
N4 H4 0.85(2) . ?
N5 O7 1.2384(15) . ?
N5 O6 1.2580(15) . ?
N8 O10 1.2519(16) . ?
N8 O9 1.2629(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O10 0.83(2) 2.35(2) 3.0421(18) 141.2(17) 1_455
N3 H3B O10 0.80(2) 2.49(2) 3.236(2) 155.5(19) 3_668
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 N8 87.74(18) . . . . ?
N3 C1 C2 N8 -92.35(16) . . . . ?
N4 C1 C2 N5 -96.12(18) . . . . ?
N3 C1 C2 N5 83.79(16) . . . . ?
N8 C2 N5 O7 -3.3(2) . . . . ?
C1 C2 N5 O7 -179.32(14) . . . . ?
N8 C2 N5 O6 175.31(13) . . . . ?
C1 C2 N5 O6 -0.73(19) . . . . ?
N5 C2 N8 O10 3.2(2) . . . . ?
C1 C2 N8 O10 179.17(13) . . . . ?
N5 C2 N8 O9 -177.31(13) . . . . ?
C1 C2 N8 O9 -1.32(19) . . . . ?
