<i>p</i>-Phenylenediammonium tetrabromoaurate(III) bromide monohydrate
Rajeswaran, Manju; Bringley, Joseph F.; Cleary, Brian; Acta Crystallographica Section E 63 (2007) m181–m183; doi:10.1107/S1600536806052810

data_2211905
_publ_section_title
;
 <i>p</i>-Phenylenediammonium tetrabromoaurate(III) bromide monohydrate
;
_journal_coeditor_code           NG2170
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m181
_journal_page_last               m183
_journal_paper_doi               10.1107/S1600536806052810
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H10 N2) [Au Br4] Br, H2 O'
_chemical_formula_moiety         '(C6 H10 N2 2+), (Au Br4 -), Br -, H2 O'
_chemical_formula_sum            'C6 H12 Au Br5 N2 O'
_chemical_formula_weight         724.69
_chemical_name_systematic
;
p-Phenylenediammonium tetrabromoaurate(III) bromide monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   6.8462(3)
_cell_length_b                   11.4379(7)
_cell_length_c                   19.2654(7)
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1508.60(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000) and MaterialsStudio (Accelrys, 2002)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7709
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    22.974
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.132
_refine_diff_density_min         -4.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                1062
_reflns_number_total             1741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2170.cif
_cod_data_source_block           I
_cod_database_code               2211905
_cod_database_fobs_code          2211905