#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029718.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_7029718
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 H12 Hg N2'
_chemical_formula_sum            'C18 H12 Hg N2'
_chemical_formula_weight         456.89
_chemical_name_common            'Bis(quinolyl)mercury (II)(Bent)'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 131.0080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1731(17)
_cell_length_b                   6.2064(8)
_cell_length_c                   10.469(2)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.58
_cell_volume                     694.92(18)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(0)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    11.068
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       Needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0180
_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)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1279
_reflns_number_total             1279
_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/7029718.cif.
;
_cod_original_cell_volume        694.89(19)
_cod_database_code               7029718
#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   0.270
_shelx_estimated_absorpt_t_max   0.468
_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'
'x+1/2, y+1/2, z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.5000 0.53999(2) 0.0000 0.01630(13) Uani 1 2 d S T P
N1 N 0.5244(6) 0.1785(11) 0.2195(9) 0.0187(14) Uani 1 1 d . . .
C9 C 0.6170(10) 0.1412(14) 0.2108(12) 0.0171(16) Uani 1 1 d . . .
C8 C 0.6305(8) 0.2918(13) 0.1243(10) 0.0175(15) Uani 1 1 d . . .
C7 C 0.7263(8) 0.2621(15) 0.1231(10) 0.0227(17) Uani 1 1 d D . .
H7 H 0.7379 0.3621 0.0683 0.027 Uiso 1 1 calc R U .
C6 C 0.8079(8) 0.081(2) 0.2040(10) 0.028(4) Uani 1 1 d D . .
H6 H 0.8727 0.0667 0.2030 0.034 Uiso 1 1 calc R U .
C10 C 0.6953(10) -0.0418(14) 0.2883(12) 0.0184(16) Uani 1 1 d . . .
C5 C 0.7925(8) -0.0683(15) 0.2820(11) 0.0218(17) Uani 1 1 d . . .
H5 H 0.8446 -0.1881 0.3314 0.026 Uiso 1 1 calc R U .
C4 C 0.6755(8) -0.1913(13) 0.3704(11) 0.0200(16) Uani 1 1 d . . .
H4 H 0.7233 -0.3162 0.4178 0.024 Uiso 1 1 calc R U .
C3 C 0.5850(8) -0.1497(13) 0.3793(11) 0.0209(17) Uani 1 1 d D . .
H3 H 0.5696 -0.2451 0.4322 0.025 Uiso 1 1 calc R U .
C2 C 0.5132(7) 0.051(4) 0.3024(10) 0.020(2) Uani 1 1 d D . .
H2 H 0.4562 0.0853 0.3157 0.025 Uiso 1 1 calc R U .
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'
Cl Cl 0.1484 0.1585 '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_3
C8 Hg1 C8 84.5(5) 2_655
C2 N1 C9 119.3(9) .
N1 C9 C8 117.7(8) .
N1 C9 C10 120.9(8) .
C8 C9 C10 121.3(8) .
C7 C8 C9 118.0(8) .
C7 C8 Hg1 124.8(6) .
C9 C8 Hg1 117.2(6) .
C8 C7 C6 121.4(8) .
C8 C7 H7 119.3 .
C6 C7 H7 119.3 .
C5 C6 C7 120.8(8) .
C5 C6 H6 119.6 .
C7 C6 H6 119.6 .
C4 C10 C9 118.9(8) .
C4 C10 C5 122.3(8) .
C9 C10 C5 118.8(8) .
C6 C5 C10 119.5(8) .
C6 C5 H5 120.2 .
C10 C5 H5 120.2 .
C3 C4 C10 119.1(8) .
C3 C4 H4 120.5 .
C10 C4 H4 120.5 .
C4 C3 C2 117.7(7) .
C4 C3 H3 121.1 .
C2 C3 H3 121.1 .
N1 C2 C3 123.8(8) .
N1 C2 H2 118.1 .
C3 C2 H2 118.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C8 2.080(8) .
Hg1 C8 2.080(8) 2_655
N1 C2 1.26(2) .
N1 C9 1.394(12) .
C9 C8 1.399(12) .
C9 C10 1.413(11) .
C8 C7 1.380(12) .
C7 C6 1.423(14) .
C7 H7 0.9300 .
C6 C5 1.347(15) .
C6 H6 0.9300 .
C10 C4 1.412(12) .
C10 C5 1.431(13) .
C5 H5 0.9300 .
C4 C3 1.371(12) .
C4 H4 0.9300 .
C3 C2 1.47(2) .
C3 H3 0.9300 .
C2 H2 0.9300 .
