[Cu(HF~2~)(pyz)~2~]BF~4~ (pyz = pyrazine): long-range magnetic ordering in a pseudo-cubic coordination polymer comprised of bridging HF~2~^-^ and pyrazine ligands
Manson, Jamie L.; Conner, Marianne M.; Schlueter, John A.; Lancaster, Tom; Blundell, Stephen J.; Brooks, Michael L.; Pratt, Francis L.; Papageorgiou, Thomas; Bianchi, Andreas D.; Wosnitza, Jochen; Whangbo, Myung-Hwan; Chemical Communications (Cambridge, United Kingdom)  (2006) 4894–4896; doi:10.1039/b608791d

data_7101571
_publ_section_title
;
 [Cu(HF~2~)(pyz)~2~]BF~4~ (pyz = pyrazine): long-range magnetic ordering in a
 pseudo-cubic coordination polymer comprised of bridging HF~2~^-^ and pyrazine
 ligands
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   47
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4894
_journal_page_last               4896
_journal_paper_doi               10.1039/b608791d
_journal_year                    2006
_chemical_formula_moiety         'Cu 2+, (C4 H4 N2)2, H F2 1-, B F4 1-'
_chemical_formula_sum            'C8 H9 B Cu F6 N4'
_chemical_formula_weight         349.54
_chemical_name_common
'Bis(pyrazine) copper(ii) bifloride tetrafluoroborate'
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b 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                   9.6901(4)
_cell_length_b                   9.6901(4)
_cell_length_c                   6.6193(4)
_cell_measurement_reflns_used    1858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.973
_cell_volume                     621.54(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5131
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .26
_refine_diff_density_max         1.952
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                369
_reflns_number_total             423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608791d.txt
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7101571