#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:17:29 +0100 (mar 22 de mar de 2016) $
#$Revision: 178944 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/73/4117336.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_4117336
loop_
_publ_author_name
'Oleksandr S. Bushuyev'
'Preston Brown'
'Amitesh Maiti'
'Richard H. Gee'
'Geneva R. Peterson'
'Brandon L. Weeks'
'Louisa J. Hope-Weeks'
_publ_contact_author_address
;Department of Chemistry and Biochemistry
Texas Tech University
Lubbock TX 79409
;
_publ_contact_author_email       louisa.hope-weeks@ttu.edu
_publ_contact_author_name        'Dr. Louisa J. Hope-Weeks'
_publ_contact_author_phone       '806 742 4487'
_publ_section_title
;
 Ionic Polymers as a New Structural Motif for High-Energy-Density
 Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1422
_journal_page_last               1425
_journal_paper_doi               10.1021/ja209640k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'H12 N8 Ni O6'
_chemical_formula_weight         278.89
_chemical_name_common            'nickel(II) hydrazine nitrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.117(15)
_cell_length_b                   8.117(15)
_cell_length_c                   7.531(14)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.90
_cell_volume                     429.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2178
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         332
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0470
_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/[σ²(Fo²)+(0.0723P)²+0.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                268
_reflns_number_total             332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209640k_si_001_1.cif
_cod_data_source_block           ljhw_alex_18_0m
_cod_database_code               4117336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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
Ni1 Ni 0.0000 0.0000 0.0000 0.0171(4) Uani 1 6 d S
N1 N 0.2337(5) 0.0445(7) 0.1610(5) 0.0430(11) Uani 1 1 d D
H1 H 0.317(6) 0.164(4) 0.193(7) 0.052 Uiso 1 1 d D
H2 H 0.313(6) 0.016(7) 0.101(6) 0.052 Uiso 1 1 d D
O1A O 0.3818(6) 0.5456(6) 0.1227(7) 0.0772(16) Uani 1 1 d .
N2A N 0.3333 0.6667 0.1207(9) 0.0356(15) Uani 1 3 d S
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
Ni1 0.0104(5) 0.0104(5) 0.0304(7) 0.000 0.000 0.0052(2)
N1 0.0234(18) 0.079(3) 0.0340(19) -0.0015(18) -0.0019(14) 0.0312(19)
O1A 0.045(2) 0.046(2) 0.147(5) -0.053(3) -0.040(2) 0.0278(18)
N2A 0.040(2) 0.040(2) 0.027(3) 0.000 0.000 0.0200(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N1 90.65(17) 7 8
N1 Ni1 N1 89.35(16) 7 2
N1 Ni1 N1 180.0(3) 8 2
N1 Ni1 N1 90.65(16) 7 9
N1 Ni1 N1 90.65(17) 8 9
N1 Ni1 N1 89.35(17) 2 9
N1 Ni1 N1 89.35(16) 7 3
N1 Ni1 N1 89.35(17) 8 3
N1 Ni1 N1 90.65(17) 2 3
N1 Ni1 N1 180.0(2) 9 3
N1 Ni1 N1 180.0 7 .
N1 Ni1 N1 89.34(16) 8 .
N1 Ni1 N1 90.66(16) 2 .
N1 Ni1 N1 89.34(17) 9 .
N1 Ni1 N1 90.66(17) 3 .
N1 N1 Ni1 117.0(2) 4 .
N1 N1 H1 99(4) 4 .
Ni1 N1 H1 117(4) . .
N1 N1 H2 111(3) 4 .
Ni1 N1 H2 111(3) . .
H1 N1 H2 100(4) . .
O1A N2A O1A 119.98(2) . 3_565
O1A N2A O1A 119.98(2) . 2_665
O1A N2A O1A 119.984(19) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.124(5) 7
Ni1 N1 2.124(5) 8
Ni1 N1 2.124(5) 2
Ni1 N1 2.124(5) 9
Ni1 N1 2.124(5) 3
Ni1 N1 2.124(5) .
N1 N1 1.480(8) 4
N1 H1 0.90(2) .
N1 H2 0.906(19) .
O1A N2A 1.228(5) .
N2A O1A 1.228(5) 3_565
N2A O1A 1.228(5) 2_665
