Iodo(picolinato-κ^2^<i>N</i>,<i>O</i>)(picolinic acid-κ^2^<i>N</i>,<i>O</i>)mercury(II)
Popović, Zora; Pavlović, Gordana; Soldin, Željka; Acta Crystallographica Section C 62 (2006) m272–m274; doi:10.1107/S0108270106014788

data_2015429
_publ_section_title
;
 Iodo(picolinato-\k^2^<i>N</i>,<i>O</i>)(picolinic
 acid-\k^2^<i>N</i>,<i>O</i>)mercury(II)
;
_journal_coeditor_code           GA3005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m272
_journal_page_last               m274
_journal_paper_doi               10.1107/S0108270106014788
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg (C6 H4 N O2) I (C6 H5 N O2)]'
_chemical_formula_moiety         'C12 H9 Hg I N2 O4'
_chemical_formula_sum            'C12 H9 Hg I N2 O4'
_chemical_formula_weight         572.70
_chemical_name_common
'Iodo-(picolinato-N,O)(picolinic acid-N,O)mercury(II)'
_chemical_name_systematic
;
Iodo(picolinato-\k^2^N,O)(picolinic acid-\k^2^N,O)mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.030(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2329(8)
_cell_length_b                   7.3321(4)
_cell_length_c                   14.9255(10)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      14.0
_cell_volume                     1472.46(16)
_computing_cell_refinement
'CrysAlis CCD or RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       '\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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18474
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.562
_exptl_absorpt_correction_T_max  0.20096
_exptl_absorpt_correction_T_min  0.09589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.363
_refine_ls_extinction_coef       0.00199(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0187P)^2^+3.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                2117
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3005.cif
_cod_data_source_block           I
_cod_original_cell_volume        1472.46(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015429
_cod_database_fobs_code          2015429