#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029720.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_7029720
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         'C9 H6 Cl Hg N'
_chemical_formula_sum            'C9 H6 Cl Hg N'
_chemical_formula_weight         364.19
_chemical_name_common            Chloro-8-quinolylmercury(II)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.253(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.133(5)
_cell_length_b                   4.048(5)
_cell_length_c                   21.799(5)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.72
_cell_volume                     893.9(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0254
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         1.869
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.453
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.721
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0255
_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)+(0.0320P)²+6.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1402
_reflns_number_total             1612
_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/7029720.cif.
;
_cod_database_code               7029720
#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   0.066
_shelx_estimated_absorpt_t_max   0.274
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Hg1 Hg 0.05526(2) -0.24886(6) 0.92194(2) 0.01751(11) Uani 1 1 d . .
Cl1 Cl -0.13729(14) 0.0776(4) 0.93463(6) 0.0179(3) Uani 1 1 d . .
C9 C 0.2325(6) -0.6265(15) 0.8410(3) 0.0154(12) Uani 1 1 d . .
C5 C 0.4493(6) -0.8704(16) 0.8648(3) 0.0201(13) Uani 1 1 d . .
H5 H 0.5251 -0.9791 0.8525 0.024 Uiso 1 1 calc R U
C2 C 0.1387(6) -0.6296(16) 0.7434(3) 0.0195(13) Uani 1 1 d . .
H2 H 0.0716 -0.5650 0.7162 0.023 Uiso 1 1 calc R U
C7 C 0.3243(6) -0.5982(17) 0.9444(3) 0.0206(13) Uani 1 1 d . .
H7 H 0.3182 -0.5327 0.9852 0.025 Uiso 1 1 calc R U
C8 C 0.2223(6) -0.5257(14) 0.9034(3) 0.0167(13) Uani 1 1 d . .
C4 C 0.3484(6) -0.9033(17) 0.7588(3) 0.0200(13) Uani 1 1 d . .
H4 H 0.4194 -1.0236 0.7443 0.024 Uiso 1 1 calc R U
N1 N 0.1295(4) -0.5426(12) 0.8011(2) 0.0158(10) Uani 1 1 d . .
C6 C 0.4389(7) -0.7725(15) 0.9251(3) 0.0239(15) Uani 1 1 d . .
H6 H 0.5066 -0.8199 0.9532 0.029 Uiso 1 1 calc R U
C10 C 0.3463(6) -0.8079(13) 0.8214(3) 0.0140(12) Uani 1 1 d . .
C3 C 0.2464(6) -0.8188(15) 0.7196(3) 0.0202(14) Uani 1 1 d . .
H3 H 0.2467 -0.8824 0.6786 0.024 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C8 Hg1 Cl1 175.42(16)
N1 C9 C8 117.4(5)
N1 C9 C10 122.4(5)
C8 C9 C10 120.2(5)
C6 C5 C10 121.0(6)
C6 C5 H5 119.5
C10 C5 H5 119.5
N1 C2 C3 124.0(6)
N1 C2 H2 118.0
C3 C2 H2 118.0
C8 C7 C6 120.9(6)
C8 C7 H7 119.5
C6 C7 H7 119.5
C7 C8 C9 119.2(6)
C7 C8 Hg1 126.1(5)
C9 C8 Hg1 114.6(4)
C3 C4 C10 120.3(6)
C3 C4 H4 119.8
C10 C4 H4 119.8
C2 N1 C9 117.9(5)
C5 C6 C7 120.2(6)
C5 C6 H6 119.9
C7 C6 H6 119.9
C5 C10 C4 124.6(6)
C5 C10 C9 118.5(6)
C4 C10 C9 116.9(5)
C4 C3 C2 118.4(6)
C4 C3 H3 120.8
C2 C3 H3 120.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg1 C8 2.077(6)
Hg1 Cl1 2.3776(19)
C9 N1 1.386(7)
C9 C8 1.426(8)
C9 C10 1.440(8)
C5 C6 1.378(10)
C5 C10 1.416(9)
C5 H5 0.9300
C2 N1 1.311(8)
C2 C3 1.439(9)
C2 H2 0.9300
C7 C8 1.383(8)
C7 C6 1.431(9)
C7 H7 0.9300
C4 C3 1.370(9)
C4 C10 1.420(9)
C4 H4 0.9300
C6 H6 0.9300
C3 H3 0.9300
