Effect of intermolecular interactions on the molecular structure; theoretical study and crystal structures of 4-bromopyridinium tetrafluoroborate and diaqua(3-bromopyridine)difluorocopper(ii)
Awwadi, Firas F.; Haddad, Salim F.; Twamley, Brendan; Willett, Roger D.; CrystEngComm 14 (2012) 6761–; doi:10.1039/c2ce25433f

data_7208675
_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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0480P)^2^+0.5887P] where P=(Fo^2^+2Fc^2^)/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