#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302737.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_4302737
loop_
_publ_author_name
'Jonathan G. Melnick'
'Kevin Yurkerwich'
'Gerard Parkin'
_publ_section_title
;
Synthesis, Structure, and Reactivity of Two-Coordinate Mercury Alkyl
Compounds with Sulfur Ligands: Relevance to Mercury Detoxification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6763
_journal_page_last               6772
_journal_paper_doi               10.1021/ic900721g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C9 H17 B F4 Hg N2 S'
_chemical_formula_weight         472.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.5370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7657(7)
_cell_length_b                   10.9903(5)
_cell_length_c                   15.9175(7)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.24
_cell_volume                     2827.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47848
_diffrn_reflns_theta_full        32.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    11.063
_exptl_absorpt_correction_T_max  0.4042
_exptl_absorpt_correction_T_min  0.1685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.136
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                8048
_reflns_number_total             9940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900721g_si_001_3.cif
_cod_data_source_block           ky192s10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Hg1 Hg 0.773634(6) 0.010839(9) 1.177656(7) 0.01892(3) Uani 1 1 d . . .
Hg2 Hg 0.738207(6) 0.261303(9) 0.864923(7) 0.01910(3) Uani 1 1 d . . .
S1 S 0.88373(4) 0.15353(6) 1.25549(5) 0.02205(13) Uani 1 1 d . . .
S2 S 0.62110(4) 0.36919(6) 0.75763(5) 0.02123(13) Uani 1 1 d . . .
B1 B 0.81964(19) -0.1961(3) 1.4271(2) 0.0221(6) Uani 1 1 d . . .
B2 B 0.67909(18) 0.2855(3) 1.0571(2) 0.0187(6) Uani 1 1 d . . .
F1 F 0.90209(11) -0.21800(17) 1.47895(14) 0.0367(5) Uani 1 1 d . . .
F2 F 0.79183(15) -0.25359(17) 1.34378(15) 0.0452(5) Uani 1 1 d . . .
F3 F 0.81011(10) -0.06705(15) 1.40869(12) 0.0271(4) Uani 1 1 d . . .
F4 F 0.77276(11) -0.22595(17) 1.47460(14) 0.0343(4) Uani 1 1 d . . .
F5 F 0.71029(12) 0.27000(17) 1.15303(13) 0.0334(4) Uani 1 1 d . . .
F6 F 0.59972(10) 0.33058(16) 1.02337(12) 0.0317(4) Uani 1 1 d . . .
F7 F 0.73032(10) 0.36658(15) 1.03709(11) 0.0268(4) Uani 1 1 d . . .
F8 F 0.68102(12) 0.17443(15) 1.01648(14) 0.0361(4) Uani 1 1 d . . .
C1 C 0.68639(17) -0.1221(3) 1.1067(2) 0.0257(6) Uani 1 1 d . . .
H1A H 0.7017 -0.1588 1.0591 0.031 Uiso 1 1 calc R . .
H1B H 0.6887 -0.1873 1.1506 0.031 Uiso 1 1 calc R . .
C2 C 0.59788(17) -0.0751(3) 1.06002(19) 0.0245(6) Uani 1 1 d . . .
H2A H 0.5607 -0.1424 1.0283 0.037 Uiso 1 1 calc R . .
H2B H 0.5945 -0.0121 1.0150 0.037 Uiso 1 1 calc R . .
H2C H 0.5815 -0.0406 1.1067 0.037 Uiso 1 1 calc R . .
C3 C 0.83968(17) 0.1602(3) 0.9528(2) 0.0265(6) Uani 1 1 d . . .
H3A H 0.8852 0.1696 0.9328 0.032 Uiso 1 1 calc R . .
H3B H 0.8590 0.1935 1.0161 0.032 Uiso 1 1 calc R . .
C4 C 0.8212(2) 0.0256(3) 0.9550(2) 0.0315(7) Uani 1 1 d . . .
H4A H 0.8711 -0.0164 0.9978 0.047 Uiso 1 1 calc R . .
H4B H 0.8038 -0.0089 0.8930 0.047 Uiso 1 1 calc R . .
H4C H 0.7768 0.0152 0.9758 0.047 Uiso 1 1 calc R . .
C11 C 0.96192(15) 0.0529(2) 1.32058(18) 0.0174(5) Uani 1 1 d . . .
N11 N 0.95465(13) -0.0265(2) 1.38111(16) 0.0191(4) Uani 1 1 d . . .
H11A H 0.9103 -0.0346 1.3921 0.023 Uiso 1 1 calc R . .
N12 N 1.03879(13) 0.03799(19) 1.32418(15) 0.0175(4) Uani 1 1 d . . .
C12 C 1.02540(16) -0.0926(2) 1.42300(19) 0.0202(5) Uani 1 1 d . . .
H12A H 1.0354 -0.1546 1.4680 0.024 Uiso 1 1 calc R . .
C13 C 1.07865(15) -0.0527(2) 1.38808(18) 0.0186(5) Uani 1 1 d . . .
H13A H 1.1333 -0.0815 1.4043 0.022 Uiso 1 1 calc R . .
C14 C 1.07666(16) 0.1052(3) 1.26836(19) 0.0217(5) Uani 1 1 d . . .
C15 C 1.07725(18) 0.2410(2) 1.2886(2) 0.0271(6) Uani 1 1 d . . .
H15A H 1.1096 0.2554 1.3547 0.041 Uiso 1 1 calc R . .
H15B H 1.0204 0.2693 1.2709 0.041 Uiso 1 1 calc R . .
H15C H 1.1021 0.2857 1.2532 0.041 Uiso 1 1 calc R . .
C16 C 1.16565(18) 0.0618(3) 1.2984(2) 0.0344(7) Uani 1 1 d . . .
H16A H 1.1976 0.0805 1.3639 0.052 Uiso 1 1 calc R . .
H16B H 1.1905 0.1032 1.2616 0.052 Uiso 1 1 calc R . .
H16C H 1.1660 -0.0263 1.2889 0.052 Uiso 1 1 calc R . .
C17 C 1.02679(19) 0.0755(3) 1.1664(2) 0.0289(6) Uani 1 1 d . . .
H17A H 1.0280 -0.0125 1.1570 0.043 Uiso 1 1 calc R . .
H17B H 1.0509 0.1178 1.1292 0.043 Uiso 1 1 calc R . .
H17C H 0.9694 0.1021 1.1474 0.043 Uiso 1 1 calc R . .
C21 C 0.59268(15) 0.4622(2) 0.82810(18) 0.0166(5) Uani 1 1 d . . .
N21 N 0.64385(13) 0.5407(2) 0.88941(16) 0.0200(4) Uani 1 1 d . . .
H21A H 0.6966 0.5492 0.9016 0.024 Uiso 1 1 calc R . .
N22 N 0.51722(13) 0.47779(19) 0.82842(15) 0.0168(4) Uani 1 1 d . . .
C22 C 0.60280(16) 0.6059(2) 0.93061(19) 0.0211(5) Uani 1 1 d . . .
H22A H 0.6257 0.6663 0.9770 0.025 Uiso 1 1 calc R . .
C23 C 0.52356(16) 0.5677(2) 0.89254(18) 0.0197(5) Uani 1 1 d . . .
H23A H 0.4799 0.5970 0.9069 0.024 Uiso 1 1 calc R . .
C24 C 0.43931(16) 0.4095(2) 0.77132(19) 0.0212(5) Uani 1 1 d . . .
C25 C 0.4541(2) 0.2735(3) 0.7928(2) 0.0291(6) Uani 1 1 d . . .
H25A H 0.4983 0.2451 0.7759 0.044 Uiso 1 1 calc R . .
H25B H 0.4032 0.2284 0.7573 0.044 Uiso 1 1 calc R . .
H25C H 0.4704 0.2601 0.8589 0.044 Uiso 1 1 calc R . .
C26 C 0.41566(17) 0.4362(3) 0.6692(2) 0.0275(6) Uani 1 1 d . . .
H26A H 0.4597 0.4074 0.6522 0.041 Uiso 1 1 calc R . .
H26B H 0.4083 0.5240 0.6583 0.041 Uiso 1 1 calc R . .
H26C H 0.3639 0.3942 0.6315 0.041 Uiso 1 1 calc R . .
C27 C 0.37022(18) 0.4535(3) 0.7976(2) 0.0317(7) Uani 1 1 d . . .
H27A H 0.3853 0.4363 0.8630 0.048 Uiso 1 1 calc R . .
H27B H 0.3187 0.4111 0.7598 0.048 Uiso 1 1 calc R . .
H27C H 0.3625 0.5413 0.7868 0.048 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 Hg1 S1 174.41(8) . . ?
C3 Hg2 S2 176.80(9) . . ?
C11 S1 Hg1 99.74(9) . . ?
C21 S2 Hg2 103.34(9) . . ?
F2 B1 F1 111.7(3) . . ?
F2 B1 F4 111.5(3) . . ?
F1 B1 F4 111.5(3) . . ?
F2 B1 F3 107.0(2) . . ?
F1 B1 F3 107.5(2) . . ?
F4 B1 F3 107.4(2) . . ?
F6 B2 F8 110.7(2) . . ?
F6 B2 F5 110.3(2) . . ?
F8 B2 F5 109.0(2) . . ?
F6 B2 F7 109.9(2) . . ?
F8 B2 F7 108.0(2) . . ?
F5 B2 F7 109.0(2) . . ?
C2 C1 Hg1 114.22(19) . . ?
C4 C3 Hg2 113.58(19) . . ?
N11 C11 N12 106.7(2) . . ?
N11 C11 S1 123.24(19) . . ?
N12 C11 S1 130.1(2) . . ?
C11 N11 C12 110.7(2) . . ?
C11 N12 C13 108.4(2) . . ?
C11 N12 C14 127.1(2) . . ?
C13 N12 C14 124.4(2) . . ?
C13 C12 N11 106.6(2) . . ?
C12 C13 N12 107.6(2) . . ?
N12 C14 C16 108.6(2) . . ?
N12 C14 C15 108.6(2) . . ?
C16 C14 C15 108.9(2) . . ?
N12 C14 C17 108.5(2) . . ?
C16 C14 C17 109.5(2) . . ?
C15 C14 C17 112.6(2) . . ?
N21 C21 N22 106.9(2) . . ?
N21 C21 S2 123.94(19) . . ?
N22 C21 S2 129.0(2) . . ?
C21 N21 C22 110.6(2) . . ?
C21 N22 C23 108.3(2) . . ?
C21 N22 C24 126.8(2) . . ?
C23 N22 C24 124.9(2) . . ?
C23 C22 N21 106.6(2) . . ?
C22 C23 N22 107.6(2) . . ?
N22 C24 C26 108.9(2) . . ?
N22 C24 C27 108.6(2) . . ?
C26 C24 C27 109.4(2) . . ?
N22 C24 C25 108.8(2) . . ?
C26 C24 C25 111.7(2) . . ?
C27 C24 C25 109.3(2) . . ?
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
Hg1 C1 2.088(3) . ?
Hg1 S1 2.4098(7) . ?
Hg2 C3 2.085(3) . ?
Hg2 S2 2.3874(7) . ?
S1 C11 1.741(3) . ?
S2 C21 1.740(3) . ?
B1 F2 1.363(4) . ?
B1 F1 1.371(4) . ?
B1 F4 1.377(3) . ?
B1 F3 1.444(3) . ?
B2 F6 1.376(3) . ?
B2 F8 1.389(3) . ?
B2 F5 1.402(3) . ?
B2 F7 1.402(3) . ?
C1 C2 1.524(4) . ?
C3 C4 1.519(4) . ?
C11 N11 1.345(3) . ?
C11 N12 1.353(3) . ?
N11 C12 1.362(3) . ?
N12 C13 1.390(3) . ?
N12 C14 1.512(3) . ?
C12 C13 1.354(4) . ?
C14 C16 1.526(4) . ?
C14 C15 1.526(4) . ?
C14 C17 1.527(4) . ?
C21 N21 1.336(3) . ?
C21 N22 1.354(3) . ?
N21 C22 1.369(3) . ?
N22 C23 1.391(3) . ?
N22 C24 1.503(3) . ?
C22 C23 1.348(4) . ?
C24 C26 1.529(4) . ?
C24 C27 1.530(4) . ?
C24 C25 1.531(4) . ?
