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_4325472
_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 P'
_chemical_formula_sum            'C8 H9 F8 N4 Ni P'
_chemical_formula_weight         402.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 81.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9481(3)
_cell_length_b                   9.9421(3)
_cell_length_c                   12.5953(4)
_cell_measurement_temperature    298
_cell_volume                     1232.41(7)
_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     0.699389
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       JLM1-244_2
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        36.001
_pd_meas_2theta_range_min        4.999
_pd_meas_number_of_points        10335
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        36.001
_pd_proc_2theta_range_min        4.999
_pd_proc_ls_background_function
;
3 Pearson-Voight peaks and Chebyshev polynomial with 5 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        0.05667
_pd_proc_ls_prof_wR_expected     0.04927
_pd_proc_ls_prof_wR_factor       0.06464
_pd_proc_wavelength              0.699389
_refine_ls_goodness_of_fit_all   1.312
_refine_ls_number_parameters     59
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic102532h_si_002_2.cif
_cod_data_source_block           JLM1-244_2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H9 F8 N4 Ni P '
_cod_database_code               4325472
_cod_database_fobs_code          4325472