Ionic Polymers as a New Structural Motif for High-Energy-Density Materials
Oleksandr S. Bushuyev; Preston Brown; Amitesh Maiti; Richard H. Gee; Geneva R. Peterson; Brandon L. Weeks; Louisa J. Hope-Weeks; Journal of the American Chemical Society 134 (2012) 1422–1425; doi:10.1021/ja209640k

data_4117336
_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       '\f and \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  0.0903
_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/[\s^2^(Fo^2^)+(0.0723P)^2^+0.3872P] where P=(Fo^2^+2Fc^2^)/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