#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:05:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001687
loop_
_publ_author_name
'Khan, Mohammad A. K.'
'Asaduzzaman, Abu Md.'
'Schreckenbach, Georg'
'Wang, Feiyue'
_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 φ and ω 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/[σ²(Fo²)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.76225(4) 0.54494(15) -0.12939(3) 0.04992(14) Uani 1 1 d . . .
Se Se 0.8186(4) 0.4876(4) 0.39356(15) 0.1285(11) Uani 1 1 d . . .
O1 O 0.6207(11) 1.0817(10) 0.0878(5) 0.0486(17) Uani 1 1 d . . .
O2 O 0.7983(10) 0.9442(11) -0.0373(5) 0.0475(15) Uani 1 1 d . . .
N3 N 0.7841(12) 0.5048(11) 0.0279(7) 0.042(2) Uani 1 1 d . . .
H31 H 0.7324 0.3682 0.0442 0.050 Uiso 1 1 calc R . .
H32 H 0.9112 0.5000 0.0446 0.050 Uiso 1 1 calc R . .
C4 C 0.761(2) 0.541(5) -0.2835(9) 0.092(5) Uani 1 1 d . . .
H41 H 0.8799 0.4746 -0.3070 0.137 Uiso 1 1 calc R . .
H42 H 0.7494 0.6949 -0.3082 0.137 Uiso 1 1 calc R . .
H43 H 0.6527 0.4516 -0.3072 0.137 Uiso 1 1 calc R . .
C5 C 0.7053(13) 0.9242(12) 0.0424(7) 0.0340(17) Uani 1 1 d . . .
C6 C 0.6876(13) 0.6869(13) 0.0918(7) 0.0361(18) Uani 1 1 d . . .
H61 H 0.5489 0.6494 0.0962 0.043 Uiso 1 1 calc R . .
C7 C 0.771(2) 0.6876(19) 0.1974(8) 0.056(3) Uani 1 1 d . . .
H71 H 0.9120 0.6934 0.1932 0.067 Uiso 1 1 calc R . .
H72 H 0.7286 0.8260 0.2311 0.067 Uiso 1 1 calc R . .
C8 C 0.716(3) 0.486(3) 0.2599(10) 0.090(5) Uani 1 1 d . . .
H81 H 0.7595 0.3480 0.2265 0.107 Uiso 1 1 calc R . .
H82 H 0.5749 0.4795 0.2633 0.107 Uiso 1 1 calc R . .
C9 C 0.686(5) 0.753(4) 0.4450(15) 0.164(14) Uani 1 1 d . . .
H91 H 0.7365 0.8888 0.4135 0.247 Uiso 1 1 calc R . .
H92 H 0.7062 0.7631 0.5162 0.247 Uiso 1 1 calc R . .
H93 H 0.5492 0.7409 0.4308 0.247 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg 0.04665(19) 0.0539(2) 0.0493(2) -0.0073(3) 0.00696(13) 0.0049(3)
Se 0.192(2) 0.126(3) 0.0669(10) 0.0283(11) -0.0231(12) 0.0372(18)
O1 0.054(3) 0.031(4) 0.061(4) 0.000(3) 0.006(3) -0.003(3)
O2 0.048(4) 0.037(3) 0.057(4) 0.005(3) 0.008(3) -0.002(3)
N3 0.044(3) 0.021(4) 0.062(5) -0.001(3) 0.002(3) 0.000(3)
C4 0.096(9) 0.120(12) 0.058(7) -0.033(13) 0.001(7) 0.016(19)
C5 0.035(4) 0.025(3) 0.042(5) -0.002(3) -0.013(4) -0.003(3)
C6 0.036(4) 0.029(3) 0.043(5) 0.001(3) 0.002(4) -0.002(3)
C7 0.073(8) 0.046(5) 0.049(6) -0.001(5) -0.008(6) -0.009(5)
C8 0.146(14) 0.082(12) 0.041(6) 0.004(6) 0.007(8) -0.027(10)
C9 0.28(4) 0.14(2) 0.073(13) 0.024(13) 0.028(17) 0.08(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Hg N3 172.0(7) . . ?
C4 Hg O2 118.3(8) . . ?
N3 Hg O2 68.4(2) . . ?
C8 Se C9 99.4(9) . . ?
C5 O2 Hg 105.4(5) . . ?
C6 N3 Hg 116.8(6) . . ?
O1 C5 O2 126.0(8) . . ?
O1 C5 C6 114.7(8) . . ?
O2 C5 C6 119.4(8) . . ?
N3 C6 C7 111.0(8) . . ?
N3 C6 C5 110.8(7) . . ?
C7 C6 C5 111.4(7) . . ?
C8 C7 C6 114.8(10) . . ?
C7 C8 Se 115.0(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg C4 2.054(12) . ?
Hg N3 2.114(9) . ?
Hg O2 2.644(7) . ?
Se C8 1.912(14) . ?
Se C9 1.93(2) . ?
O1 C5 1.246(10) . ?
O2 C5 1.250(11) . ?
N3 C6 1.517(11) . ?
C5 C6 1.538(11) . ?
C6 C7 1.517(16) . ?
C7 C8 1.491(18) . ?
