Three isomorphous 2,6-dibromopyridinium tetrabromidometallates: (C~5~H~4~Br~2~N)~2~[<i>M</i>Br~4~]·2H~2~O (<i>M</i> = Cu, Cd and Hg)
Al-Far, Rawhi H.; Haddad, Salim F.; Ali, Basem Fares; Acta Crystallographica Section C 65 (2009) m451–m454; doi:10.1107/S010827010903772X

data_2017372
_publ_section_title
;
 Three isomorphous 2,6-dibromopyridinium tetrabromidometallates:
 (C~5~H~4~Br~2~N)~2~[<i>M</i>Br~4~]&#x00B7;2H~2~O (<i>M</i> = Cu, Cd
 and Hg)
;
_journal_coeditor_code           BG3107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m451
_journal_page_last               m454
_journal_paper_doi               10.1107/S010827010903772X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H4 Br2 N)2 [Cu Br4], 2H2 O'
_chemical_formula_moiety         '2(C5 H4 Br2 N +), Br4 Cu 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H12 Br8 Cu N2 O2'
_chemical_formula_weight         894.97
_chemical_name_systematic
;
bis(2,6-dibromopyridinium) tetrabromidocuprate(II) dihydrate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2861(7)
_cell_length_b                   13.4443(9)
_cell_length_c                   15.7523(11)
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.905
_cell_measurement_theta_min      2.493
_cell_volume                     2178.4(3)
_computing_cell_refinement       'SAINTPlus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINTPlus (Bruker, 2001)'
_computing_molecular_graphics    'XP, SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF, SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'XL, SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'XS, SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    15.683
_exptl_absorpt_correction_T_max  0.2548
_exptl_absorpt_correction_T_min  0.1298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.490
_refine_ls_extinction_coef       0.00064(8)
_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   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0342P)^2^+3.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1426
_reflns_number_total             1921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3107.cif
_cod_data_source_block           I
_cod_database_code               2017372
_cod_database_fobs_code          2017372