Synthesis, characterization and structures of methylmercury complexes with selenoamino acids
Khan, Mohammad A. K.; Asaduzzaman, Abu Md.; Schreckenbach, Georg; Wang, Feiyue; Dalton Transactions  (2009) 5766–; doi:10.1039/b903863a

data_7001687
_publ_section_title
;
 Synthesis, characterization and structures of methylmercury complexes
 with selenoamino acids
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5766
_journal_paper_doi               10.1039/b903863a
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_sum            'C6 H13 Hg N O2 Se'
_chemical_formula_weight         410.72
_chemical_name_common            k2-(N,O)-L-selenomethioninato-methylmercury
_chemical_name_systematic
;
k2-(N,O)-L-selenomethioninato-methylmercury
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8723(5)
_cell_length_b                   5.8351(4)
_cell_length_c                   13.3288(10)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.96
_cell_volume                     534.48(7)
_computing_cell_refinement       'Bruker Smart program suite V6 (Bruker)'
_computing_data_collection       'Bruker Smart program suite V6 (Bruker)'
_computing_data_reduction        'Bruker Saint program suite V6 (Bruker)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 4-circle, APEX detector'
_diffrn_measurement_method       'area detector \f and \w scan'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.764
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.1253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000) Tmin/max = 0.530382'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.878
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2732
_reflns_number_total             3080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903863a.txt
_cod_data_source_block           fei1a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7001687