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#$Date: 2020-09-06 12:45:53 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704986.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_7704986
loop_
_publ_author_name
'Samie, Ali'
'Salimi, Alireza'
'Garrison, Jered C.'
_publ_section_title
;
 Coordination chemistry of mercury(ii) halide complexes: a combined
 experimental, theoretical and (ICSD & CSD) database study on the
 relationship between inorganic and organic units.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11859
_journal_page_last               11877
_journal_paper_doi               10.1039/d0dt01541e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_sum            'C32 H22 Cl2 Hg N2 O4'
_chemical_formula_weight         770.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7593(4)
_cell_length_b                   5.83170(10)
_cell_length_c                   13.85880(10)
_cell_measurement_reflns_used    17770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7990
_cell_measurement_theta_min      5.2280
_cell_volume                     2724.00(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2603
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.968
_diffrn_reflns_theta_min         5.249
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.296
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+3.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2721
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01541e2.cif
_cod_data_source_block           shelx4
_cod_depositor_comments
'Adding full bibliography for 7704983--7704993.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704986
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_correction_t_ave  0.2363
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.500000 0.52860(2) 0.250000 0.02136(7) Uani 1 2 d S T P . .
Cl1 Cl 0.46416(2) 0.60848(12) 0.08653(4) 0.02689(14) Uani 1 1 d . . . . .
O2B O 0.62461(7) -0.0005(3) 0.46049(16) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.63982(6) -0.3226(3) 0.38559(14) 0.0276(4) Uani 1 1 d . . . . .
C12 C 0.59322(8) -0.0540(5) 0.2928(2) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.72780(10) -0.0358(4) 0.9092(2) 0.0250(6) Uani 1 1 d . . . . .
H7 H 0.739916 -0.063527 0.977381 0.030 Uiso 1 1 calc R U . . .
C10 C 0.69171(8) 0.0539(4) 0.7084(2) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.71919(7) 0.2115(4) 0.76549(19) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.725245 0.349257 0.735728 0.025 Uiso 1 1 calc R U . . .
C15 C 0.55764(8) -0.0918(5) 0.1225(2) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.552427 -0.169571 0.060401 0.031 Uiso 1 1 calc R U . . .
C13 C 0.57210(8) 0.1474(5) 0.29713(19) 0.0232(5) Uani 1 1 d . . . . .
H13 H 0.577449 0.231619 0.357617 0.028 Uiso 1 1 calc R U . . .
N1 N 0.54448(7) 0.2265(4) 0.21893(15) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.64646(8) -0.0641(5) 0.5556(2) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.65616(8) -0.3125(5) 0.6969(2) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.650681 -0.451280 0.726810 0.028 Uiso 1 1 calc R U . . .
C6 C 0.70155(8) -0.1916(4) 0.85615(19) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.695626 -0.327043 0.887757 0.027 Uiso 1 1 calc R U . . .
C5 C 0.68310(7) -0.1525(4) 0.75429(19) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.63797(8) -0.2707(5) 0.59938(19) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.619931 -0.378685 0.561716 0.028 Uiso 1 1 calc R U . . .
C11 C 0.62200(8) -0.1452(5) 0.38248(19) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.73704(8) 0.1664(5) 0.8631(2) 0.0232(5) Uani 1 1 d . . . . .
H8 H 0.755784 0.271801 0.900191 0.028 Uiso 1 1 calc R U . . .
C16 C 0.58555(8) -0.1750(5) 0.20377(19) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.599337 -0.313439 0.198805 0.028 Uiso 1 1 calc R U . . .
C14 C 0.53738(8) 0.1081(5) 0.13362(19) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.517668 0.163079 0.078349 0.029 Uiso 1 1 calc R U . . .
C1 C 0.67233(8) 0.0956(5) 0.60717(19) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.677288 0.233156 0.575554 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cl1 Hg1 Cl1 157.13(4) . 2_655 ?
Cl1 Hg1 N1 95.93(5) . 2_655 ?
Cl1 Hg1 N1 100.47(5) 2_655 2_655 ?
Cl1 Hg1 N1 100.47(5) . . ?
Cl1 Hg1 N1 95.93(5) 2_655 . ?
N1 Hg1 N1 88.07(11) 2_655 . ?
C11 O2B C2 120.0(2) . . ?
C16 C12 C13 118.5(3) . . ?
C16 C12 C11 120.2(2) . . ?
C13 C12 C11 121.2(2) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C10 C1 122.1(2) . . ?
C9 C10 C5 119.0(2) . . ?
C1 C10 C5 118.9(2) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N1 C13 C12 122.4(2) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C14 N1 C13 118.5(2) . . ?
C14 N1 Hg1 122.55(18) . . ?
C13 N1 Hg1 117.57(17) . . ?
C1 C2 O2B 116.6(2) . . ?
C1 C2 C3 122.4(2) . . ?
O2B C2 C3 120.5(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 C10 119.1(2) . . ?
C4 C5 C10 119.1(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O1 C11 O2B 125.0(2) . . ?
O1 C11 C12 124.9(2) . . ?
O2B C11 C12 110.1(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C15 C16 C12 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C12 C16 H16 120.3 . . ?
N1 C14 C15 122.8(2) . . ?
N1 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C2 C1 C10 119.5(2) . . ?
C2 C1 H1 120.3 . . ?
C10 C1 H1 120.3 . . ?
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
Hg1 Cl1 2.3497(6) . ?
Hg1 Cl1 2.3498(6) 2_655 ?
Hg1 N1 2.450(2) 2_655 ?
Hg1 N1 2.450(2) . ?
O2B C11 1.357(3) . ?
O2B C2 1.400(3) . ?
O1 C11 1.201(3) . ?
C12 C16 1.389(4) . ?
C12 C13 1.394(4) . ?
C12 C11 1.490(4) . ?
C7 C6 1.368(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C10 C9 1.418(4) . ?
C10 C1 1.421(4) . ?
C10 C5 1.427(4) . ?
C9 C8 1.369(4) . ?
C9 H9 0.9500 . ?
C15 C16 1.382(4) . ?
C15 C14 1.390(4) . ?
C15 H15 0.9500 . ?
C13 N1 1.342(3) . ?
C13 H13 0.9500 . ?
N1 C14 1.339(4) . ?
C2 C1 1.368(4) . ?
C2 C3 1.412(4) . ?
C4 C3 1.366(4) . ?
C4 C5 1.420(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.419(4) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C10 C9 C8 179.5(3) . . . . ?
C5 C10 C9 C8 -0.2(4) . . . . ?
C16 C12 C13 N1 0.7(4) . . . . ?
C11 C12 C13 N1 -176.3(2) . . . . ?
C12 C13 N1 C14 -0.7(4) . . . . ?
C12 C13 N1 Hg1 166.1(2) . . . . ?
C11 O2B C2 C1 132.5(3) . . . . ?
C11 O2B C2 C3 -55.5(4) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C7 C6 C5 C4 179.1(3) . . . . ?
C7 C6 C5 C10 -1.2(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C3 C4 C5 C10 -1.0(4) . . . . ?
C9 C10 C5 C6 1.5(4) . . . . ?
C1 C10 C5 C6 -178.2(2) . . . . ?
C9 C10 C5 C4 -178.9(2) . . . . ?
C1 C10 C5 C4 1.4(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
O2B C2 C3 C4 -171.4(3) . . . . ?
C2 O2B C11 O1 -6.3(4) . . . . ?
C2 O2B C11 C12 172.7(2) . . . . ?
C16 C12 C11 O1 -0.7(4) . . . . ?
C13 C12 C11 O1 176.3(3) . . . . ?
C16 C12 C11 O2B -179.6(2) . . . . ?
C13 C12 C11 O2B -2.6(4) . . . . ?
C10 C9 C8 C7 -1.2(4) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C14 C15 C16 C12 -1.7(4) . . . . ?
C13 C12 C16 C15 0.5(4) . . . . ?
C11 C12 C16 C15 177.6(3) . . . . ?
C13 N1 C14 C15 -0.6(4) . . . . ?
Hg1 N1 C14 C15 -166.7(2) . . . . ?
C16 C15 C14 N1 1.8(5) . . . . ?
O2B C2 C1 C10 172.1(2) . . . . ?
C3 C2 C1 C10 0.3(4) . . . . ?
C9 C10 C1 C2 179.2(2) . . . . ?
C5 C10 C1 C2 -1.1(4) . . . . ?
