Pressure-preferred symmetric reactions of 4,4′-bipyridine hydrobromide
Anioła, Michalina; Katrusiak, Andrzej; CrystEngComm 18 (2016) 3223–; doi:10.1039/C6CE00356G

data_7224728
_publ_section_title
;
 Pressure-preferred symmetric reactions of 4,4&#x2032;-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                70.89(4)
_cell_angle_beta                 86.82(4)
_cell_angle_gamma                77.82(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8450(11)
_cell_length_b                   7.453(2)
_cell_length_c                   7.875(5)
_cell_measurement_pressure       50000
_cell_measurement_reflns_used    953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      4.30
_cell_volume                     262.6(2)
_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 0.145
_diffrn_measured_fraction_theta_max 0.145
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            953
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    7.677
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.354
_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, Pozna\'n.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467

Data were collected at room temperature and pressure of 0.05(5) GPa
 (50000 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    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         155
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.605
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0332
_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/[\s^2^(Fo^2^)+(0.0244P)^2^+0.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                134
_reflns_number_total             155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00356g2.cif
_cod_data_source_block           05G
_cod_depositor_comments
'Adding full bibliography for 7224724--7224729.cif.'
_cod_original_cell_volume        262.61(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224728