#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302736.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_4302736
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            'C14 H24 B2 F8 Hg N4 S2'
_chemical_formula_weight         686.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.8040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4289(9)
_cell_length_b                   12.9097(13)
_cell_length_c                   21.383(2)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.49
_cell_volume                     2299.4(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36426
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    6.948
_exptl_absorpt_correction_T_max  0.3488
_exptl_absorpt_correction_T_min  0.1137
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0275
_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)+(0.0275P)²+1.9958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                5756
_reflns_number_total             7028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900721g_si_001_2.cif
_cod_data_source_block           mim2hgs10
_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               4302736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Hg Hg 0.284693(14) 0.301958(9) 0.146713(5) 0.02124(4) Uani 1 1 d . . .
S1 S 0.00725(10) 0.33288(7) 0.13129(4) 0.02530(17) Uani 1 1 d . . .
S2 S 0.56607(9) 0.29261(6) 0.15850(4) 0.02319(16) Uani 1 1 d . . .
C11 C -0.0623(4) 0.2302(3) 0.08161(15) 0.0208(6) Uani 1 1 d . . .
N11 N -0.0497(3) 0.1307(2) 0.10053(14) 0.0257(6) Uani 1 1 d . . .
H11A H -0.0082 0.1102 0.1377 0.031 Uiso 1 1 calc R . .
N12 N -0.1380(3) 0.2310(2) 0.02104(12) 0.0202(5) Uani 1 1 d . . .
C12 C -0.1128(4) 0.0671(3) 0.05165(18) 0.0297(7) Uani 1 1 d . . .
H12A H -0.1160 -0.0049 0.0522 0.036 Uiso 1 1 calc R . .
C13 C -0.1688(4) 0.1289(3) 0.00294(17) 0.0274(7) Uani 1 1 d . . .
H13A H -0.2200 0.1070 -0.0365 0.033 Uiso 1 1 calc R . .
C14 C -0.1797(4) 0.3240(2) -0.02133(15) 0.0219(6) Uani 1 1 d . . .
C15 C -0.2752(5) 0.2879(3) -0.08371(17) 0.0351(8) Uani 1 1 d . . .
H15A H -0.2114 0.2406 -0.1040 0.053 Uiso 1 1 calc R . .
H15B H -0.3032 0.3466 -0.1107 0.053 Uiso 1 1 calc R . .
H15C H -0.3713 0.2537 -0.0758 0.053 Uiso 1 1 calc R . .
C16 C -0.0225(4) 0.3731(3) -0.03380(16) 0.0257(7) Uani 1 1 d . . .
H16A H 0.0379 0.3233 -0.0538 0.039 Uiso 1 1 calc R . .
H16B H 0.0390 0.3946 0.0056 0.039 Uiso 1 1 calc R . .
H16C H -0.0457 0.4321 -0.0610 0.039 Uiso 1 1 calc R . .
C17 C -0.2819(4) 0.3992(3) 0.01078(16) 0.0258(7) Uani 1 1 d . . .
H17A H -0.3792 0.3654 0.0177 0.039 Uiso 1 1 calc R . .
H17B H -0.3076 0.4586 -0.0158 0.039 Uiso 1 1 calc R . .
H17C H -0.2230 0.4207 0.0507 0.039 Uiso 1 1 calc R . .
N21 N 0.5685(3) 0.0898(2) 0.12503(12) 0.0231(5) Uani 1 1 d . . .
H21A H 0.5281 0.1029 0.0864 0.028 Uiso 1 1 calc R . .
C21 C 0.5973(4) 0.1604(2) 0.17117(14) 0.0182(6) Uani 1 1 d . . .
N22 N 0.6620(3) 0.11009(19) 0.22411(11) 0.0183(5) Uani 1 1 d . . .
C22 C 0.6126(4) -0.0063(3) 0.14824(16) 0.0281(7) Uani 1 1 d . . .
H22A H 0.6035 -0.0685 0.1259 0.034 Uiso 1 1 calc R . .
C23 C 0.6718(4) 0.0069(3) 0.20991(17) 0.0287(7) Uani 1 1 d . . .
H23A H 0.7125 -0.0450 0.2380 0.034 Uiso 1 1 calc R . .
C24 C 0.7144(4) 0.1573(3) 0.28898(15) 0.0256(7) Uani 1 1 d . . .
C25 C 0.7661(6) 0.0707(3) 0.33600(17) 0.0432(10) Uani 1 1 d . . .
H25A H 0.6760 0.0265 0.3391 0.065 Uiso 1 1 calc R . .
H25B H 0.8046 0.1000 0.3768 0.065 Uiso 1 1 calc R . .
H25C H 0.8501 0.0310 0.3218 0.065 Uiso 1 1 calc R . .
C26 C 0.5731(5) 0.2163(3) 0.30858(17) 0.0384(9) Uani 1 1 d . . .
H26A H 0.5417 0.2711 0.2789 0.058 Uiso 1 1 calc R . .
H26B H 0.6042 0.2453 0.3500 0.058 Uiso 1 1 calc R . .
H26C H 0.4845 0.1698 0.3092 0.058 Uiso 1 1 calc R . .
C27 C 0.8594(4) 0.2264(3) 0.28464(17) 0.0284(7) Uani 1 1 d . . .
H27A H 0.8283 0.2817 0.2553 0.043 Uiso 1 1 calc R . .
H27B H 0.9425 0.1861 0.2702 0.043 Uiso 1 1 calc R . .
H27C H 0.8985 0.2547 0.3256 0.043 Uiso 1 1 calc R . .
B1 B 0.3183(4) 0.1920(3) 0.99436(18) 0.0238(7) Uani 1 1 d . . .
F1 F 0.3428(3) 0.29712(17) 0.99938(13) 0.0469(6) Uani 1 1 d . . .
F2 F 0.2474(2) 0.1583(2) 1.04539(10) 0.0376(5) Uani 1 1 d . . .
F3 F 0.2215(3) 0.16658(17) 0.93847(9) 0.0351(5) Uani 1 1 d . . .
F4 F 0.4661(2) 0.14013(18) 0.99746(10) 0.0367(5) Uani 1 1 d . . .
B2 B 0.2054(5) 0.0081(4) 0.2301(3) 0.0391(11) Uani 1 1 d . . .
F5 F 0.2605(5) -0.0780(3) 0.2079(3) 0.136(2) Uani 1 1 d . . .
F6 F 0.2308(5) 0.0072(3) 0.29492(16) 0.1092(15) Uani 1 1 d . . .
F7 F 0.0416(3) 0.0155(2) 0.21026(13) 0.0591(8) Uani 1 1 d . . .
F8 F 0.2722(3) 0.0966(2) 0.20735(12) 0.0544(7) Uani 1 1 d . . .
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
S1 Hg S2 172.86(3) . . ?
C11 S1 Hg 101.02(11) . . ?
C21 S2 Hg 101.14(10) . . ?
N11 C11 N12 107.4(3) . . ?
N11 C11 S1 122.6(3) . . ?
N12 C11 S1 130.0(2) . . ?
C11 N11 C12 109.8(3) . . ?
C11 N12 C13 107.5(3) . . ?
C11 N12 C14 127.7(3) . . ?
C13 N12 C14 124.8(3) . . ?
C13 C12 N11 106.5(3) . . ?
C12 C13 N12 108.7(3) . . ?
N12 C14 C15 109.0(3) . . ?
N12 C14 C17 109.3(3) . . ?
C15 C14 C17 109.2(3) . . ?
N12 C14 C16 107.8(3) . . ?
C15 C14 C16 109.3(3) . . ?
C17 C14 C16 112.2(3) . . ?
C21 N21 C22 110.0(3) . . ?
N21 C21 N22 107.2(3) . . ?
N21 C21 S2 123.2(2) . . ?
N22 C21 S2 129.5(2) . . ?
C21 N22 C23 108.3(3) . . ?
C21 N22 C24 126.8(3) . . ?
C23 N22 C24 125.0(3) . . ?
C23 C22 N21 106.2(3) . . ?
C22 C23 N22 108.3(3) . . ?
N22 C24 C25 108.8(3) . . ?
N22 C24 C26 108.8(3) . . ?
C25 C24 C26 110.0(3) . . ?
N22 C24 C27 107.6(3) . . ?
C25 C24 C27 108.6(3) . . ?
C26 C24 C27 113.0(3) . . ?
F1 B1 F3 111.4(3) . . ?
F1 B1 F2 109.0(3) . . ?
F3 B1 F2 109.7(3) . . ?
F1 B1 F4 110.1(3) . . ?
F3 B1 F4 109.3(3) . . ?
F2 B1 F4 107.3(3) . . ?
F5 B2 F6 110.3(4) . . ?
F5 B2 F7 109.7(4) . . ?
F6 B2 F7 107.7(4) . . ?
F5 B2 F8 112.5(4) . . ?
F6 B2 F8 110.5(4) . . ?
F7 B2 F8 105.9(3) . . ?
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 S1 2.3454(8) . ?
Hg S2 2.3495(8) . ?
S1 C11 1.744(3) . ?
S2 C21 1.741(3) . ?
C11 N11 1.345(4) . ?
C11 N12 1.353(4) . ?
N11 C12 1.371(5) . ?
N12 C13 1.387(4) . ?
N12 C14 1.512(4) . ?
C12 C13 1.340(5) . ?
C14 C15 1.522(5) . ?
C14 C17 1.529(4) . ?
C14 C16 1.529(4) . ?
N21 C21 1.338(4) . ?
N21 C22 1.367(4) . ?
C21 N22 1.346(4) . ?
N22 C23 1.371(4) . ?
N22 C24 1.518(4) . ?
C22 C23 1.348(5) . ?
C24 C25 1.522(5) . ?
C24 C26 1.526(5) . ?
C24 C27 1.527(5) . ?
B1 F1 1.375(4) . ?
B1 F3 1.379(4) . ?
B1 F2 1.391(4) . ?
B1 F4 1.407(4) . ?
B2 F5 1.321(6) . ?
B2 F6 1.370(6) . ?
B2 F7 1.385(5) . ?
B2 F8 1.394(5) . ?
