Dibromido(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')mercury(II)
Kalateh, Khadijeh; Norouzi, Ali; Ebadi, Amin; Ahmadi, Roya; Amani, Vahid; Acta Crystallographica Section E 64 (2008) m1583–m1584; doi:10.1107/S1600536808038129

data_2220237
_publ_section_title
;
 Dibromido(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_journal_coeditor_code           HK2575
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1583
_journal_page_last               m1584
_journal_paper_doi               10.1107/S1600536808038129
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg Br2 (C10 H9 N3)]'
_chemical_formula_moiety         'C10 H9 Br2 Hg N3'
_chemical_formula_sum            'C10 H9 Br2 Hg N3'
_chemical_formula_weight         531.59
_chemical_name_systematic
;
Dibromido(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')mercury(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                113.45(3)
_cell_angle_beta                 98.41(3)
_cell_angle_gamma                97.79(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1284(16)
_cell_length_b                   8.7645(18)
_cell_length_c                   9.912(2)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.30
_cell_volume                     626.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7839
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.649
_exptl_absorpt_correction_T_max  0.080
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(shape of crystal determined optically)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.325
_refine_diff_density_min         -6.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         1.231
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+2.3955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3234
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2575.cif
_cod_data_source_block           I
_cod_database_code               2220237
_cod_database_fobs_code          2220237