#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029719.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_7029719
loop_
_publ_author_name
'Tamang, Sem Raj'
'Son, Jung-Ho'
'Hoefelmeyer, James D'
_publ_section_title
;
 Preparation of RHgCl via transmetalation of (8-quinolyl)SnMe3 and
 redistribution to R2Hg (R = 8-quinolyl): a highly distorted
 diorganomercury(ii) with 84 degree C-Hg-C angle.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7139
_journal_page_last               7145
_journal_paper_doi               10.1039/c4dt00384e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 Hg N2, 2(C N S)'
_chemical_formula_sum            'C20 H14 Hg N4 S2'
_chemical_formula_weight         575.06
_chemical_name_common            '[Bis(quinolinium)mercury(II)][thiocyanate]'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.127(5)
_cell_angle_beta                 110.701(5)
_cell_angle_gamma                94.266(5)
_cell_formula_units_Z            1
_cell_length_a                   6.860(3)
_cell_length_b                   8.202(4)
_cell_length_c                   9.116(4)
_cell_measurement_reflns_used    3346
_cell_measurement_temperature    100(0)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.53
_cell_volume                     449.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4152
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.799
_diffrn_reflns_theta_min         2.544
_exptl_absorpt_coefficient_mu    8.811
_exptl_absorpt_correction_T_max  0.071
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       needle
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         5.758
_refine_diff_density_min         -2.858
_refine_diff_density_rms         0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1529
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1529
_reflns_number_total             1529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00384e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029719.cif.
;
_cod_original_cell_volume        449.2(4)
_cod_database_code               7029719
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.096
_shelx_estimated_absorpt_t_max   0.177
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.0000 0.0000 0.0000 0.0181(3) Uani 1 2 d S . P
S1 S 0.4317(4) 0.2930(4) 0.1242(4) 0.0279(6) Uani 1 1 d . . .
N1 N -0.1541(13) -0.1868(11) -0.4077(11) 0.0184(17) Uani 1 1 d D . .
C2 C -0.2111(16) -0.2918(14) -0.5618(14) 0.022(2) Uani 1 1 d . . .
H1 H -0.1916 -0.4060 -0.5810 0.027 Uiso 1 1 calc R U .
C11 C 0.6811(17) 0.2943(13) 0.1613(14) 0.023(2) Uani 1 1 d . . .
C6 C -0.2183(17) 0.3214(14) -0.3038(15) 0.023(2) Uani 1 1 d . . .
H8 H -0.2276 0.4382 -0.2790 0.027 Uiso 1 1 calc R U .
N2 N 0.8616(16) 0.3010(13) 0.1949(13) 0.028(2) Uani 1 1 d . . .
C10 C -0.2616(15) 0.0413(14) -0.5016(13) 0.0182(19) Uani 1 1 d . . .
C3 C -0.2979(16) -0.2384(14) -0.6944(13) 0.023(2) Uani 1 1 d . . .
H2 H -0.3392 -0.3149 -0.8031 0.027 Uiso 1 1 calc R U .
C7 C -0.1366(16) 0.2553(13) -0.1732(13) 0.020(2) Uani 1 1 d . . .
H7 H -0.0968 0.3302 -0.0640 0.024 Uiso 1 1 calc R U .
C9 C -0.1786(14) -0.0173(13) -0.3683(13) 0.0169(19) Uani 1 1 d . . .
C8 C -0.1128(15) 0.0863(13) -0.1991(12) 0.0156(18) Uani 1 1 d . . .
C5 C -0.2825(16) 0.2188(14) -0.4627(14) 0.021(2) Uani 1 1 d . . .
H9 H -0.3408 0.2630 -0.5480 0.025 Uiso 1 1 calc R U .
C4 C -0.3228(15) -0.0700(14) -0.6638(14) 0.021(2) Uani 1 1 d . . .
H3 H -0.3811 -0.0300 -0.7522 0.025 Uiso 1 1 calc R U .
H99 H -0.052(16) -0.208(18) -0.310(11) 0.03(3) Uiso 1 1 d 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'
N N 0.0061 0.0033 '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
C8 Hg1 C8 180.0 2
C2 N1 C9 122.9(9) .
N1 C2 C3 121.9(10) .
N2 C11 S1 176.9(11) .
C5 C6 C7 120.9(10) .
C4 C10 C9 120.7(10) .
C4 C10 C5 122.3(9) .
C9 C10 C5 117.0(10) .
C2 C3 C4 118.3(10) .
C8 C7 C6 123.1(10) .
N1 C9 C10 116.2(9) .
N1 C9 C8 119.0(9) .
C10 C9 C8 124.7(9) .
C7 C8 C9 114.3(9) .
C7 C8 Hg1 120.2(7) .
C9 C8 Hg1 125.4(7) .
C6 C5 C10 119.9(10) .
C3 C4 C10 120.1(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C8 2.058(9) 2
Hg1 C8 2.058(9) .
S1 C11 1.621(11) .
N1 C2 1.310(15) .
N1 C9 1.369(13) .
C2 C3 1.360(16) .
C11 N2 1.158(15) .
C6 C5 1.332(17) .
C6 C7 1.407(16) .
C10 C4 1.380(16) .
C10 C9 1.388(15) .
C10 C5 1.424(15) .
C3 C4 1.363(16) .
C7 C8 1.369(14) .
C9 C8 1.408(14) .
