Bis(2-amino-6-methylpyridinium) tetrabromidocuprate(II)
Al-Far, Rawhi H.; Ali, Basem Fares; Haddad, Salim F.; Acta Crystallographica Section E 64 (2008) m689–m690; doi:10.1107/S1600536808010647

data_2218038
_publ_section_title
;
 Bis(2-amino-6-methylpyridinium) tetrabromidocuprate(II)
;
_journal_coeditor_code           AT2561
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m689
_journal_page_last               m690
_journal_paper_doi               10.1107/S1600536808010647
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C6 H9 N2)2 '[Cu Br4]''
_chemical_formula_moiety         '2(C6 H9 N2 +), Br4 Cu 2-'
_chemical_formula_sum            'C12 H18 Br4 Cu N4'
_chemical_formula_weight         601.45
_chemical_name_common            '[2-A-6-MepyH]2.CuBr4'
_chemical_name_systematic
;
bis(2-amino-6-methylpyridinium) tetrabromidocuprate(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           SHELXL-97
_cell_angle_alpha                78.472(11)
_cell_angle_beta                 82.839(10)
_cell_angle_gamma                89.947(14)
_cell_formula_units_Z            2
_cell_length_a                   7.9238(9)
_cell_length_b                   8.2521(11)
_cell_length_c                   15.2916(18)
_cell_measurement_reflns_used    298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.175
_cell_volume                     971.8(2)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL  (Sheldrick, 2008)'
_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 3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4381
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        <0.01
_diffrn_standards_interval_count 97
_exptl_absorpt_coefficient_mu    9.345
_exptl_absorpt_correction_T_max  0.3917
_exptl_absorpt_correction_T_min  0.1992
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(PROGRAM; REF (YEAR)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2018
_reflns_number_total             3567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2561.cif
_cod_data_source_block           I
_cod_database_code               2218038
_cod_database_fobs_code          2218038