#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208675.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_7208675
loop_
_publ_author_name
'Awwadi, Firas F.'
'Haddad, Salim F.'
'Twamley, Brendan'
'Willett, Roger D.'
_publ_section_title
;
 Effect of intermolecular interactions on the molecular structure;
 theoretical study and crystal structures of 4-bromopyridinium
 tetrafluoroborate and diaqua(3-bromopyridine)difluorocopper(ii)
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6761
_journal_paper_doi               10.1039/c2ce25433f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C5 H5 Br N, B F4'
_chemical_formula_sum            'C5 H5 B Br F4 N'
_chemical_formula_weight         245.82
_chemical_name_common            '4-BP BF4'
_chemical_name_systematic        '4-Bromopyridinium tetrafluoroborate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.640(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2238(6)
_cell_length_b                   22.950(3)
_cell_length_c                   7.4020(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273
_cell_measurement_theta_max      14.73
_cell_measurement_theta_min      5.74
_cell_volume                     845.67(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Sieman P4'
_diffrn_measurement_method       '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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1129
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.868
_exptl_absorpt_correction_T_max  0.6417
_exptl_absorpt_correction_T_min  0.2462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0137(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0453
_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)+(0.0480P)²+0.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                512
_reflns_number_total             800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25433f.txt
_cod_data_source_block           sfh11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        845.68(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Br1 Br 0.0000 0.23213(3) 0.7500 0.0847(6) Uani 1 2 d S
C4 C 0.0000 0.3146(2) 0.7500 0.0497(17) Uani 1 2 d S
F2 F 0.2267(7) 0.03289(15) 0.7968(6) 0.1094(14) Uani 1 1 d .
C3 C 0.1317(10) 0.3439(2) 0.6441(7) 0.0546(13) Uani 1 1 d .
H3A H 0.2219 0.3239 0.5725 0.065 Uiso 1 1 calc R
N1 N 0.0000 0.4309(2) 0.7500 0.0490(14) Uani 1 2 d S
H1A H 0.0000 0.4684 0.7500 0.059 Uiso 1 2 calc SR
C2 C 0.1274(10) 0.4031(2) 0.6460(7) 0.0511(12) Uani 1 1 d .
H2A H 0.2141 0.4240 0.5743 0.061 Uiso 1 1 calc R
B1 B 0.0000 0.0659(3) 0.7500 0.049(2) Uani 1 2 d S
F1 F 0.0056(7) 0.10149(15) 0.8999(5) 0.0846(10) Uani 1 1 d .
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
Br1 0.1213(10) 0.0335(4) 0.0893(8) 0.000 0.0169(6) 0.000
C4 0.051(4) 0.027(3) 0.063(4) 0.000 0.006(4) 0.000
F2 0.101(3) 0.080(2) 0.139(3) -0.013(2) 0.025(3) 0.044(2)
C3 0.062(3) 0.047(3) 0.060(3) -0.005(2) 0.027(3) 0.005(3)
N1 0.061(4) 0.036(3) 0.053(3) 0.000 0.021(3) 0.000
C2 0.055(3) 0.050(3) 0.053(3) 0.000(2) 0.024(2) -0.001(3)
B1 0.050(5) 0.036(4) 0.066(5) 0.000 0.025(4) 0.000
F1 0.107(2) 0.080(2) 0.075(2) -0.0138(18) 0.0406(19) 0.009(2)
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'
Br Br -0.2901 2.4595 '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
C3 C4 C3 121.0(6) . 2_556
C3 C4 Br1 119.5(3) . .
C3 C4 Br1 119.5(3) 2_556 .
C2 C3 C4 118.3(5) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C2 N1 C2 122.3(6) 2_556 .
C2 N1 H1A 118.8 2_556 .
C2 N1 H1A 118.8 . .
N1 C2 C3 120.1(5) . .
N1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
F2 B1 F2 112.3(6) 2_556 .
F2 B1 F1 110.0(2) 2_556 .
F2 B1 F1 108.8(2) . .
F2 B1 F1 108.8(2) 2_556 2_556
F2 B1 F1 110.0(2) . 2_556
F1 B1 F1 106.8(6) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.892(6) .
C4 C3 1.367(6) .
C4 C3 1.367(6) 2_556
F2 B1 1.359(5) .
C3 C2 1.358(6) .
C3 H3A 0.9300 .
N1 C2 1.324(5) 2_556
N1 C2 1.324(5) .
N1 H1A 0.8600 .
C2 H2A 0.9300 .
B1 F2 1.359(5) 2_556
B1 F1 1.371(5) .
B1 F1 1.371(5) 2_556
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
C3 C4 C3 C2 -0.3(4) 2_556
Br1 C4 C3 C2 179.7(4) .
C2 N1 C2 C3 -0.3(4) 2_556
C4 C3 C2 N1 0.6(7) .
