Structural, Electronic, and Magnetic Properties of Quasi-1D Quantum Magnets [Ni(HF2)(pyz)2]X (pyz = pyrazine; X = PF6-, SbF6-) Exhibiting Ni-FHF-Ni and Ni-pyz-Ni Spin Interactions
Jamie L. Manson; Saul H. Lapidus; Peter W. Stephens; Peter K. Peterson; Kimberly E. Carreiro; Heather I. Southerland; Tom Lancaster; Stephen J. Blundell; Andrew J. Steele; Paul A. Goddard; Francis L. Pratt; John Singleton; Yoshimitsu Kohama; Ross D. McDonald; Rico E. Del Sesto; Nickolaus A. Smith; Jesper Bendix; Sergei A. Zvyagin; Jinhee Kang; Changhoon Lee; Myung-Hwan Whangbo; Vivien S. Zapf; Alex Plonczak; Inorganic Chemistry 50 (2011) 5990–6009; doi:10.1021/ic102532h

data_4325471
_publ_section_title
;
 Structural, Electronic, and Magnetic Properties of Quasi-1D Quantum
 Magnets [Ni(HF2)(pyz)2]X (pyz = pyrazine; X = PF6-, SbF6-) Exhibiting
 Ni-FHF-Ni and Ni-pyz-Ni Spin Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5990
_journal_page_last               6009
_journal_paper_doi               10.1021/ic102532h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C8 H9 F2 N4 Ni, F6 Sb '
_chemical_formula_sum            'C8 H9 F8 N4 Ni Sb'
_chemical_formula_weight         493.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9359(3)
_cell_length_b                   9.9359(3)
_cell_length_c                   6.4471(2)
_cell_measurement_temperature    298
_cell_volume                     636.47(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699301
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       JLM1-222_2
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        4.999
_pd_meas_number_of_points        11668
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        40.0
_pd_proc_2theta_range_min        4.999
_pd_proc_ls_background_function
;
6 Pearson-Voight peaks and Chebyshev polynomial with 7 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.0606
_pd_proc_ls_prof_wR_expected     0.03715
_pd_proc_ls_prof_wR_factor       0.07361
_pd_proc_wavelength              0.699301
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.981
_refine_ls_number_parameters     99
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic102532h_si_002_1.cif
_cod_data_source_block           JLM1-222_2
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        '    C8 H9 F8 N4 Ni Sb '
_cod_database_code               4325471
_cod_database_fobs_code          4325471