Three-dimensional framework structures: isomorphous bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts with Cd^II^ and Mn^II^
Al-Far, Rawhi H.; Haddad, Salim F.; Ali, Basem Fares; Acta Crystallographica Section C 65 (2009) m321–m324; doi:10.1107/S0108270109028571

data_2017238
_publ_section_title
;
 Three-dimensional framework structures: isomorphous
 bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts
 with Cd^II^ and Mn^II^
;
_journal_coeditor_code           GA3128
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m324
_journal_paper_doi               10.1107/S0108270109028571
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H6 Br2 N3)2 '[Cd Br4]''
_chemical_formula_moiety         '2C5 H6 Br2 N3 + , Br4 Cd 2-'
_chemical_formula_sum            'C10 H12 Br8 Cd N6'
_chemical_formula_weight         967.87
_chemical_name_common            '[3,5-DBr-2,6-DAPyH]2.CdBr4'
_chemical_name_systematic
;
bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidocadmate(II)
;
_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           SHELXL97
_cell_angle_alpha                73.07(3)
_cell_angle_beta                 86.87(3)
_cell_angle_gamma                65.61(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8759(18)
_cell_length_b                   10.720(2)
_cell_length_c                   14.137(3)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.942
_cell_measurement_theta_min      2.184
_cell_volume                     1168.7(5)
_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 (Version 6.10; Sheldrick, 2008)'
_computing_publication_material
'XCIF in SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement
'XL in SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_solution
'XS in SHELXTL (Version 6.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11259
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    14.619
_exptl_absorpt_correction_T_max  0.5568
_exptl_absorpt_correction_T_min  0.1138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.898
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3281
_reflns_number_total             4207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3128.cif
_cod_data_source_block           I
_cod_database_code               2017238
_cod_database_fobs_code          2017238