Strong H...F Hydrogen Bonds as Synthons in Polymeric Quantum Magnets: Structural, Magnetic, and Theoretical Characterization of [Cu(HF~2~)(pyrazine)~2~]SbF~6~, [Cu~2~F(HF)HF~2~(pyrazine)~4~](SbF~6~)~2~ and [CuAg(H~3~F~4~)(pyrazine)~5~](SbF~6~)~2~
Jamie L. Manson; John A. Schlueter; Kylee A. Funk; Heather I. Southerland; Brendan Twamley; Tom Lancaster; Stephen J. Blundell; Peter J. Baker; Francis L. Pratt; John Singleton; Ross D. McDonald; Paul A. Goddard; Pinaki Sengupta; Cristain D. Batista; Letan Ding; Changhoon Lee; Myung-Hwan Whangbo; Isabel Franke; Susan Cox; Chris Baines; Derek Trial; Journal of the American Chemical Society 131 (2009) 6733–6747; doi:10.1021/ja808761d

data_4104361
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_contact_author_email       JManson@ewu.edu
_publ_contact_author_fax         '(509) 359-6973'
_publ_contact_author_name        'Dr. Jamie L. Manson'
_publ_contact_author_phone       '(509) 359-2878'
_publ_section_title
;
 Strong H...F Hydrogen Bonds as Synthons in Polymeric Quantum Magnets:
 Structural, Magnetic, and Theoretical Characterization of
 [Cu(HF~2~)(pyrazine)~2~]SbF~6~, [Cu~2~F(HF)HF~2~(pyrazine)~4~](SbF~6~)~2~
 and [CuAg(H~3~F~4~)(pyrazine)~5~](SbF~6~)~2~
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6733
_journal_page_last               6747
_journal_paper_doi               10.1021/ja808761d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C8 H9 Cu F2 N4, F6 Sb'
_chemical_formula_sum            'C8 H9 Cu F8 N4 Sb'
_chemical_formula_weight         498.48
_chemical_name_common
; 
Copper(II) bifluoride pyrazine hexafluoroantimonate 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7044(2)
_cell_length_b                   9.7044(2)
_cell_length_c                   6.8538(3)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.86
_cell_volume                     645.46(3)
_computing_cell_refinement       'Bruker, 2006; SAINT+  v. 7.23a'
_computing_data_collection       'Bruker, 2006; SMART v. 5.632'
_computing_data_reduction        'Bruker, 2006; SAINT+  v. 7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL  v. 6.14'
_computing_publication_material  'Bruker, 2001; XCIF, SHELXTL, v. 6.14'
_computing_structure_refinement  'Bruker, 2003; XL,SHELXTL  v. 6.14''
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL  v. 6.14'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9299
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.839
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0144
_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^)+(0.0158P)^2^+0.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                352
_reflns_number_total             362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja808761d_si_002.cif
_cod_data_source_block           1a90K
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4104361