Bis(2,6-dimethylpyridinium) dibromoiodate bromide
Al-Far, Rawhi; Ali, Basem F.; Haddad, Salim F.; Acta Crystallographica Section E 68 (2012) o2743–; doi:10.1107/S1600536812035702

data_2236551
_publ_section_title
;
 Bis(2,6-dimethylpyridinium) dibromoiodate bromide
;
_journal_coeditor_code           PV2580
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2743
_journal_paper_doi               10.1107/S1600536812035702
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C7 H10 N +, Br2 I -, Br -'
_chemical_formula_moiety         '2(C7 H10 N +), Br2 I -, Br -'
_chemical_formula_sum            'C14 H20 Br3 I N2'
_chemical_formula_weight         582.92
_chemical_name_common            (2,6-DMPH)2.IBr2.Br
_chemical_name_systematic
;
Bis(2,6-dimethylpyridinium) dibromoiodate bromide
;
_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                 108.885(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8627(16)
_cell_length_b                   11.3622(9)
_cell_length_c                   13.8957(15)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3506
_cell_measurement_theta_min      2.9828
_cell_volume                     2070.9(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3360
_exptl_crystal_size_mid          0.2746
_exptl_crystal_size_min          0.1528
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.4129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                1280
_reflns_number_total             1834
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2580.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236551
_cod_database_fobs_code          2236551