Chlorido[1-(2-ethoxyphenyl)3-(4-nitrophenyl)triazenido]mercury(II)
Melardi, Mohammad Reza; Roohi, Zeynab; Heidari, Nazanin; Rofouei, Mohammad Kazem; Acta Crystallographica Section E 66 (2010) m975–; doi:10.1107/S1600536810027819

data_2227040
_publ_section_title
;
 Chlorido[1-(2-ethoxyphenyl)3-(4-nitrophenyl)triazenido]mercury(II)
;
_journal_coeditor_code           PV2293
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m975
_journal_paper_doi               10.1107/S1600536810027819
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg (C14 H13 N4 O3) Cl]'
_chemical_formula_moiety         'C14 H13 Cl Hg N4 O3'
_chemical_formula_sum            'C14 H13 Cl Hg N4 O3'
_chemical_formula_weight         521.32
_chemical_name_systematic
;
Chlorido[1-(2-ethoxyphenyl)3-(4-nitrophenyl)triazenido]mercury(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 107.6355(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4829(5)
_cell_length_b                   15.5746(6)
_cell_length_c                   7.7545(3)
_cell_measurement_reflns_used    5899
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.62
_cell_volume                     1551.85(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11603
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.110
_exptl_absorpt_correction_T_max  0.6184
_exptl_absorpt_correction_T_min  0.1423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.728
_refine_ls_abs_structure_details 'Flack (1983), 2739 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                5130
_reflns_number_total             5612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2293.cif
_cod_data_source_block           I
_cod_original_cell_volume        1551.84(10)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2227040
_cod_database_fobs_code          2227040