Influence of HF(2)(-) geometry on magnetic interactions elucidated from polymorphs of the metal-organic framework [Ni(HF(2))(pyz)(2)]PF(6) (pyz = pyrazine).
Manson, Jamie L.; Carreiro, Kimberly E.; Lapidus, Saul H.; Stephens, Peter W.; Goddard, Paul A.; Del Sesto, Rico E.; Bendix, Jesper; Ghannadzadeh, Saman; Franke, Isabel; Singleton, John; Lancaster, Tom; Möller, Johannes S; Baker, Peter J.; Pratt, Francis L.; Blundell, Stephen J.; Kang, Jinhee; Lee, Changhoon; Whangbo, Myung-Hwan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7235–7243; doi:10.1039/c2dt30113j

data_7019260
_publ_section_title
;
 Influence of HF(2)(-) geometry on magnetic interactions elucidated from
 polymorphs of the metal-organic framework [Ni(HF(2))(pyz)(2)]PF(6) (pyz =
 pyrazine).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7235
_journal_page_last               7243
_journal_paper_doi               10.1039/c2dt30113j
_journal_volume                  41
_journal_year                    2012
_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           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                   9.9197(3)
_cell_length_b                   9.9197(3)
_cell_length_c                   6.3434(2)
_cell_measurement_temperature    300
_cell_volume                     624.19(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      300
_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     0.699455
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       KEC-01-025
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        42.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        7401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        42.0
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 9 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        0.04821
_pd_proc_ls_prof_wR_expected     0.02764
_pd_proc_ls_prof_wR_factor       0.0617
_pd_proc_wavelength              0.699455
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.232
_refine_ls_number_parameters     43
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2dt30113j.txt
_cod_data_source_block           KEC-01-025
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        624.195(33)
_cod_original_sg_symbol_H-M      'P 4/n m m:1'
_cod_database_code               7019260