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_4117338
_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            'Cl2 H20 N10 Ni O8'
_chemical_formula_weight         417.87
_chemical_name_common            'nickel(II) hydrazine perchlorate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.4870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1131(5)
_cell_length_b                   16.2669(15)
_cell_length_c                   8.5573(8)
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.50
_cell_volume                     699.86(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7870
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.7636
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0213P)^2^+0.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                1470
_reflns_number_total             1545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209640k_si_001_3.cif
_cod_data_source_block           ab14
_cod_database_code               4117338