Experimental and Theoretical Characterization of the Magnetic Properties of CuF2(H2O)2(pyz) (pyz = pyrazine): A Two-Dimensional Quantum Magnet Arising from Supersuperexchange Interactions through Hydrogen Bonded Paths
Manson, Jamie L.; Conner, Marianne M.; Schlueter, John A.; McConnell, Amber C.; Southerland, Heather I.; Malfant, Isabelle; Lancaster, Tom; Blundell, Stephen J.; Brooks, Michael L.; Pratt, Francis L.; Singleton, John; McDonald, Ross D.; Lee, Changhoon; Whangbo, Myung-Hwan; Chemistry of Materials 20 (2008) 7408–; doi:10.1021/cm8016566

data_4001259
_publ_section_title
;
 Experimental and Theoretical Characterization of the Magnetic Properties
 of CuF2(H2O)2(pyz) (pyz = pyrazine): A Two-Dimensional Quantum Magnet
 Arising from Supersuperexchange Interactions through Hydrogen Bonded
 Paths
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7408
_journal_paper_doi               10.1021/cm8016566
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu 2+, 2(F 1-), C4 H4 N2, 2(H2 O)'
_chemical_formula_sum            'C4 H8 Cu F2 N2 O2'
_chemical_formula_weight         217.66
_chemical_name_common
; 
Copper(II) fluoride pyrazine hydrate 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.029(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6250(10)
_cell_length_b                   7.5488(9)
_cell_length_c                   6.8453(9)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      31.921
_cell_measurement_theta_min      3.2039
_cell_measurement_wavelength     0.71073
_cell_volume                     365.25(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2312
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         694
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.1831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                653
_reflns_number_total             694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8016566_si_001.cif
_cod_data_source_block           CuF2(H2O)2(pyz)20k
_cod_original_cell_volume        365.25(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4001259