3-Ammoniopyridinium tetrabromidomercurate(II) monohydrate
Ali, Basem Fares; Al-Far, Rawhi H.; Haddad, Salim F.; Acta Crystallographica Section E 64 (2008) m751–m752; doi:10.1107/S1600536808012336

data_2218367
_publ_section_title
;
 3-Ammoniopyridinium tetrabromidomercurate(II) monohydrate
;
_journal_coeditor_code           CS2074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_page_last               m752
_journal_paper_doi               10.1107/S1600536808012336
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H8 N2) '[Hg Br4], H2 O''
_chemical_formula_moiety         'C5 H8 N2 2+, Br4 Hg 2-, H2 O'
_chemical_formula_sum            'C5 H10 Br4 Hg N2 O'
_chemical_formula_weight         634.34
_chemical_name_common            '[3-APyH2].HgBr4.H2O'
_chemical_name_systematic
;
3-Ammoniopyridinium tetrabromidomercurate(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.730(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1896(7)
_cell_length_b                   14.0245(12)
_cell_length_c                   11.5711(10)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      2.286
_cell_volume                     1324.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'XL in SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Siemens SMART APEX'
_diffrn_measurement_method       \w
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16873
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    23.658
_exptl_absorpt_correction_T_max  0.492102
_exptl_absorpt_correction_T_min  0.034236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.319
_refine_ls_extinction_coef       0.00271(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0348
_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^)+(0.018P)^2^+0.74P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2628
_reflns_number_total             3780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218367
_cod_database_fobs_code          2218367