#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:45:00 +0300 (Fri, 06 May 2016) $
#$Revision: 182635 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224727.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_7224727
loop_
_publ_author_name
'Anioła, Michalina'
'Katrusiak, Andrzej'
_publ_section_title
;
 Pressure-preferred symmetric reactions of 4,4′-bipyridine
 hydrobromide
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3223
_journal_paper_doi               10.1039/C6CE00356G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C10 H10 Br2 N2'
_chemical_formula_sum            'C10 H10 Br2 N2'
_chemical_formula_weight         318.02
_chemical_name_common            'bipyridine hydrobromide'
_chemical_name_systematic        'bipyridine hydrobromide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.73(6)
_cell_angle_beta                 86.64(5)
_cell_angle_gamma                77.47(7)
_cell_formula_units_Z            1
_cell_length_a                   4.874(4)
_cell_length_b                   7.567(6)
_cell_length_c                   7.936(4)
_cell_measurement_pressure       20000
_cell_measurement_reflns_used    1159
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      4.65
_cell_volume                     269.7(4)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'Mercury (2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.153
_diffrn_measured_fraction_theta_max 0.153
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1159
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467

Data were collected at room temperature and pressure of 0.02(5) GPa
 (20000 kPa) with the crystal obtained by the in-situ high-pressure
 crystallization technique. Pressure was determined by monitoring 
the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         185
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0487
_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)+(0.0973P)²+0.2782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                168
_reflns_number_total             185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00356g2.cif
_cod_data_source_block           02G
_cod_depositor_comments
'Adding full bibliography for 7224724--7224729.cif.'
_cod_original_cell_volume        269.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 0.1212(6) 0.3431(7) 0.82626(15) 0.044(5) Uani 1 1 d U
N1 N 0.567(6) 0.694(7) 0.7544(16) 0.032(2) Uiso 1 1 d .
H1 H 0.7127 0.6256 0.8186 0.038 Uiso 1 1 calc R
C2 C 0.372(6) 0.802(8) 0.832(2) 0.036(3) Uiso 1 1 d .
H2 H 0.3947 0.7961 0.9490 0.043 Uiso 1 1 calc R
C3 C 0.150(6) 0.914(8) 0.7355(18) 0.033(3) Uiso 1 1 d .
H3 H 0.0108 0.9847 0.7865 0.040 Uiso 1 1 calc R
C4 C 0.123(5) 0.927(7) 0.5515(14) 0.025(3) Uiso 1 1 d .
C5 C 0.325(7) 0.810(9) 0.481(2) 0.035(3) Uiso 1 1 d .
H5 H 0.3037 0.8194 0.3621 0.042 Uiso 1 1 calc R
C6 C 0.556(6) 0.681(8) 0.5775(18) 0.044(4) Uiso 1 1 d .
H6 H 0.6863 0.5980 0.5338 0.053 Uiso 1 1 calc R
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 0.039(3) 0.052(11) 0.0369(11) -0.015(3) -0.0043(14) -0.002(5)
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'
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_3
C2 N1 C6 127(3) .
N1 C2 C3 118(3) .
C2 C3 C4 120(4) .
C3 C4 C5 119(3) .
C3 C4 C4 116(5) 2_576
C5 C4 C4 125(3) 2_576
C6 C5 C4 124(2) .
N1 C6 C5 111(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.37(7) .
N1 C6 1.44(4) .
C2 C3 1.32(4) .
C3 C4 1.44(3) .
C4 C5 1.40(8) .
C4 C4 1.51(7) 2_576
C5 C6 1.39(5) .
