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#$Date: 2016-03-21 16:40:03 +0100 (lun 21 de mar de 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4104361
loop_
_publ_author_name
'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'
_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(HF₂)(pyrazine)₂]SbF₆, [Cu₂F(HF)HF₂(pyrazine)₄](SbF₆)₂
 and [CuAg(H₃F₄)(pyrazine)₅](SbF₆)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       'ω 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/[σ²(Fo²)+(0.0158P)²+0.9881P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.7500 0.2500 0.0000 0.00857(17) Uani 1 8 d S
F1 F 0.7500 0.2500 -0.3333(3) 0.0120(5) Uani 1 4 d S
H1 H 0.7500 0.2500 -0.5000 0.020 Uiso 1 8 d S
N N 0.60128(17) 0.10128(17) 0.0000 0.0105(5) Uani 1 2 d S
C C 0.5345(2) 0.0660(2) 0.1639(3) 0.0120(4) Uani 1 1 d .
H2 H 0.5570 0.1113 0.2826 0.014 Uiso 1 1 calc R
Sb Sb 0.2500 0.2500 0.55385(5) 0.01370(14) Uani 1 8 d S
F2 F 0.2500 0.2500 0.2803(5) 0.0226(8) Uani 1 8 d S
F3 F 0.2500 0.2500 0.8269(5) 0.0281(9) Uani 1 8 d S
F4 F 0.44391(18) 0.2500 0.5514(2) 0.0220(4) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0065(2) 0.0065(2) 0.0128(3) 0.000 0.000 0.000
F1 0.0125(11) 0.0122(12) 0.0113(11) 0.000 0.000 0.000
N 0.0084(7) 0.0084(7) 0.0146(11) 0.0003(6) -0.0003(6) 0.0021(9)
C 0.0116(10) 0.0125(10) 0.0118(9) -0.0014(8) -0.0012(7) 0.0014(8)
Sb 0.01335(17) 0.01335(17) 0.0144(2) 0.000 0.000 0.000
F2 0.0271(13) 0.0271(13) 0.0134(17) 0.000 0.000 0.000
F3 0.0350(14) 0.0350(14) 0.0144(18) 0.000 0.000 0.000
F4 0.0125(9) 0.0259(10) 0.0275(10) 0.000 -0.0014(7) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N Cu N 180.00(7) . 2_655
N Cu N 90.0 . 11_665
N Cu F1 90.0 . .
F1 Cu F1 180.0 . 11_665
Cu F1 H1 180.0 . .
C N C 117.1(2) 7_545 .
C N Cu 121.47(12) . .
N C C 121.47(12) . 15_665
N C H2 119.3 . .
C C H2 119.3 15_665 .
F3 Sb F2 180.000(1) . .
F3 Sb F4 90.52(5) . .
F2 Sb F4 89.48(5) . .
F4 Sb F4 178.97(10) . 2
F4 Sb F4 89.995(1) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N 2.041(2) .
Cu N 2.041(2) 2_655
Cu N 2.041(2) 11_665
Cu N 2.041(2) 12_655
Cu F1 2.284(2) .
Cu F1 2.284(2) 11_665
F1 H1 1.143(2) .
N C 1.341(2) 7_545
N C 1.341(2) .
C C 1.380(4) 15_665
C H2 0.9500 .
Sb F3 1.872(4) .
Sb F2 1.875(3) .
Sb F4 1.8819(17) 3
Sb F4 1.8819(17) .
Sb F4 1.8819(17) 2
Sb F4 1.8819(17) 4
