#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:00:38 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333233
loop_
_publ_author_name
'Brown, S.'
'Cao, J.'
'Musfeldt, J. L.'
'Conner, M. M.'
'McConnell, A. C.'
'Southerland, H. I.'
'Manson, J. L.'
'Schlueter, J. A.'
'Phillips, M. D.'
'Turnbull, M. M.'
'Landee, C. P.'
_publ_section_title
;
 Hydrogen Bonding and Multiphonon Structure in Copper Pyrazine
 Coordination Polymers
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8577
_journal_page_last               8583
_journal_paper_doi               10.1021/ic070122t
_journal_volume                  46
_journal_year                    2007
_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
;
_chemical_name_systematic
; 
 ? 
;
_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                   9.6872(6)
_cell_length_b                   9.6872(6)
_cell_length_c                   6.5998(7)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.152
_cell_measurement_theta_min      2.973
_cell_volume                     619.34(9)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector ω 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0145
_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            5326
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_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      1.097
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0533
_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/[σ²(Fo²)+(0.0976P)²+0.6827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                347
_reflns_number_total             423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070122tsup1.cif
_cod_data_source_block           CuPyzHF2BF4200K
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               4333233
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+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z'
'y-1/2, x-1/2, 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 0.2500 0.2500 0.5000 0.0313(4) Uani 1 8 d S
N N 0.1010(3) 0.3990(3) 0.5000 0.0330(8) Uani 1 2 d S
C C 0.0940(3) 0.4925(3) 0.3523(5) 0.0424(8) Uani 1 1 d .
H1 H 0.1594 0.4898 0.2452 0.051 Uiso 1 1 calc R
B1 B 0.2500 0.7500 0.0000 0.054(3) Uani 1 8 d S
F1 F 0.3343(4) 0.6657(4) 0.1097(9) 0.1003(17) Uani 1 2 d S
F2 F 0.2500 0.2500 0.1673(7) 0.0627(16) Uani 1 4 d S
H2 H 0.2500 0.2500 0.0000 0.056 Uiso 1 8 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 0.0201(4) 0.0201(4) 0.0536(7) 0.000 0.000 0.000
N 0.0231(10) 0.0231(10) 0.053(2) 0.0025(9) 0.0025(9) 0.0000(13)
C 0.0312(15) 0.0329(15) 0.0632(18) 0.0089(14) 0.0103(14) 0.0057(12)
B1 0.047(4) 0.047(4) 0.068(8) 0.000 0.000 0.000
F1 0.084(2) 0.084(2) 0.134(4) 0.040(2) -0.040(2) -0.015(2)
F2 0.070(2) 0.070(2) 0.048(3) 0.000 0.000 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'
B B 0.0013 0.0007 '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'
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 90.0 3 .
N Cu N 180.0 2 .
N Cu F2 90.0 . 5_556
N Cu F2 90.0 . .
F2 Cu F2 180.0 5_556 .
C N C 117.7(4) 8_556 .
C N Cu 121.1(2) . .
N C C 121.1(2) . 16_565
N C H1 119.4 . .
C C H1 119.4 16_565 .
F1 B1 F1 106.4(3) 11_565 .
F1 B1 F1 115.8(5) 2_565 .
Cu F2 H2 180.0 . .
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(4) .
Cu F2 2.196(5) .
N C 1.332(4) .
C C 1.390(6) 16_565
C H1 0.9500 .
B1 F1 1.363(4) .
F2 H2 1.104 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F2 Cu N C 148.72(18) 5_556 .
F2 Cu N C -31.28(18) . .
C N C C 0.0 8_556 16_565
Cu N C C 180.0 . 16_565
