#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:45:00 +0300 (Fri, 06 May 2016) $
#$Revision: 182635 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224726.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_7224726
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                70.87(6)
_cell_angle_beta                 86.78(4)
_cell_angle_gamma                77.39(5)
_cell_formula_units_Z            1
_cell_length_a                   4.8839(15)
_cell_length_b                   7.622(5)
_cell_length_c                   7.951(4)
_cell_measurement_pressure       10000
_cell_measurement_reflns_used    1219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.71
_cell_volume                     272.8(3)
_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 0.142
_diffrn_measured_fraction_theta_max 0.142
_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  0.1986
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1219
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.255
_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 0.01(5) GPa
 (10000 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    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0623
_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)+(0.0580P)²+1.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                173
_reflns_number_total             183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00356g2.cif
_cod_data_source_block           01G
_cod_depositor_comments
'Adding full bibliography for 7224724--7224729.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224726
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 0.1207(3) 0.3390(13) 0.8257(4) 0.045(18) Uani 1 1 d .
N1 N 0.580(2) 0.668(6) 0.7486(16) 0.035(4) Uiso 1 1 d G
H1 H 0.7224 0.5897 0.8096 0.042 Uiso 1 1 calc R
C2 C 0.387(2) 0.779(6) 0.8267(15) 0.034(5) Uiso 1 1 d G
H2 H 0.4111 0.7698 0.9448 0.041 Uiso 1 1 calc R
C3 C 0.157(2) 0.906(6) 0.7282(19) 0.059(10) Uiso 1 1 d G
H3 H 0.0274 0.9804 0.7804 0.071 Uiso 1 1 calc R
C4 C 0.120(2) 0.920(5) 0.5517(17) 0.021(4) Uiso 1 1 d G
C5 C 0.314(2) 0.808(6) 0.4736(16) 0.035(5) Uiso 1 1 d G
H5 H 0.2895 0.8180 0.3555 0.042 Uiso 1 1 calc R
C6 C 0.544(2) 0.682(5) 0.5721(19) 0.043(6) Uiso 1 1 d G
H6 H 0.6731 0.6074 0.5199 0.051 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 0.0397(12) 0.06(4) 0.032(3) -0.023(10) -0.0053(12) -0.002(4)
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 120.0 .
N1 C2 C3 120.0 .
C4 C3 C2 120.0 .
C3 C4 C5 120.0 .
C3 C4 C4 116(3) 2_576
C5 C4 C4 124(2) 2_576
C6 C5 C4 120.0 .
C5 C6 N1 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.3900 .
N1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C4 1.54(3) 2_576
C5 C6 1.3900 .
