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_4104366
_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         'C16 H18 Cu2 F4 N8 2+, 2(F6 Sb 1-)'
_chemical_formula_sum            'C16 H18 Cu2 F16 N8 Sb2'
_chemical_formula_weight         996.96
_chemical_name_common            '[(pyz)4Cu2(HF)F(F2H)][SbF6]2'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   13.688(2)
_cell_length_b                   20.055(3)
_cell_length_c                   19.976(3)
_cell_measurement_temperature    298(2)
_cell_volume                     5483.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21224
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/4 (BRUKER, 2007)'
_exptl_crystal_colour            green-gray
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.000217(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0134P)^2^+41.5786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2242
_reflns_number_total             2596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808761d_si_007.cif
_cod_data_source_block           1b90K
_cod_original_cell_volume        5483.5(14)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4104366