[1,3-Bis(2-ethoxyphenyl)triazenido]bromidomercury(II)
Rofouei, Mohammad Kazem; Beiza, Armin; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 65 (2009) m1259–m1260; doi:10.1107/S1600536809038732

data_2223507
_publ_section_title
;
 [1,3-Bis(2-ethoxyphenyl)triazenido]bromidomercury(II)
;
_journal_coeditor_code           OM2271
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1259
_journal_page_last               m1260
_journal_paper_doi               10.1107/S1600536809038732
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg Br (C16 H18 N3 O2)]'
_chemical_formula_moiety         'C16 H18 Br Hg N3 O2'
_chemical_formula_sum            'C16 H18 Br Hg N3 O2'
_chemical_formula_weight         564.83
_chemical_name_systematic
;
[1,3-Bis(2-ethoxyphenyl)triazenido]bromidomercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.860(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2359(7)
_cell_length_b                   7.4659(5)
_cell_length_c                   22.4123(14)
_cell_measurement_reflns_used    4844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.34
_cell_volume                     1692.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006), PLATON (Spek, 2009) and
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20759
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.468
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                4081
_reflns_number_total             4943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2271.cif
_cod_data_source_block           I
_cod_original_cell_volume        1692.32(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223507
_cod_database_fobs_code          2223507