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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/7/70/49/7704992.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_7704992
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         'C30 H20 Hg I2 N4 O4'
_chemical_formula_sum            'C30 H20 Hg I2 N4 O4'
_chemical_formula_weight         954.89
_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                 102.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.26(3)
_cell_length_b                   5.382(3)
_cell_length_c                   15.592(11)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      33.7
_cell_measurement_theta_min      2.4
_cell_volume                     2967(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3212
_diffrn_reflns_av_unetI/netI     0.1941
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15465
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    7.310
_exptl_absorpt_correction_T_max  0.2363
_exptl_absorpt_correction_T_min  0.1285
_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            yellow
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          0.2000
_refine_diff_density_max         3.232
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0023P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2599
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01541e2.cif
_cod_data_source_block           shelx9
_cod_depositor_comments
'Adding full bibliography for 7704983--7704993.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704992
_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.
;
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.323
_exptl_absorpt_correction_t_ave  0.1645
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
C1 C 0.8264(3) 0.874(2) 0.8100(8) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.7987(3) 0.705(2) 0.7859(8) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.798807 0.589875 0.739741 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7688(3) 0.706(3) 0.8333(10) 0.076(4) Uani 1 1 d . . . . .
H3 H 0.748417 0.592047 0.817217 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7691(3) 0.868(3) 0.9007(10) 0.076(4) Uani 1 1 d . . . . .
H4 H 0.748963 0.867729 0.930528 0.091 Uiso 1 1 calc R U . . .
C5 C 0.7995(3) 1.036(2) 0.9261(9) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.8027(4) 1.202(3) 0.9987(10) 0.082(4) Uani 1 1 d . . . . .
H6 H 0.784132 1.196459 1.033119 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8315(5) 1.367(3) 1.0198(12) 0.096(5) Uani 1 1 d . . . . .
H7 H 0.832565 1.476970 1.067976 0.115 Uiso 1 1 calc R U . . .
C8 C 0.8583(5) 1.377(3) 0.9736(13) 0.091(5) Uani 1 1 d . . . . .
H8 H 0.877759 1.498481 0.988582 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8587(3) 1.216(3) 0.9041(10) 0.078(4) Uani 1 1 d . . . . .
H9 H 0.878724 1.223275 0.873854 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8289(3) 1.041(2) 0.8786(8) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.8593(3) 1.029(3) 0.7055(9) 0.067(3) Uani 1 1 d . . . . .
C12 C 0.8942(3) 0.978(2) 0.6710(8) 0.058(2) Uani 1 1 d . . . . .
C13 C 0.9186(3) 0.792(2) 0.7049(9) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.913955 0.695244 0.752417 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9535(3) 0.888(2) 0.6054(8) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.974208 0.857801 0.578731 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9296(3) 1.078(3) 0.5734(10) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.934547 1.177149 0.526726 0.087 Uiso 1 1 calc R U . . .
Hg1 Hg 1.000000 0.44151(13) 0.750000 0.0603(2) Uani 1 2 d S T P . .
I1 I 1.03445(2) 0.3363(2) 0.62341(6) 0.0800(3) Uani 1 1 d . . . . .
N1 N 0.9496(2) 0.7437(19) 0.6714(6) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.8993(3) 1.128(2) 0.6065(7) 0.066(2) Uani 1 1 d . . . . .
O1 O 0.8575(2) 0.8558(17) 0.7684(6) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.8370(3) 1.192(2) 0.6840(7) 0.088(3) 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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
C2 C1 C10 124.9(10) . . ?
C2 C1 O1 116.4(11) . . ?
C10 C1 O1 118.2(10) . . ?
C1 C2 C3 117.0(11) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.0(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 123.0(12) . . ?
C4 C5 C10 119.5(12) . . ?
C6 C5 C10 117.5(12) . . ?
C7 C6 C5 121.8(14) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 120.7(15) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.0(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 119.6(13) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C1 C10 C9 124.3(11) . . ?
C1 C10 C5 117.4(11) . . ?
C9 C10 C5 118.3(12) . . ?
O2 C11 O1 124.6(10) . . ?
O2 C11 C12 127.2(12) . . ?
O1 C11 C12 108.2(9) . . ?
N2 C12 C13 123.5(10) . . ?
N2 C12 C11 115.3(10) . . ?
C13 C12 C11 121.2(10) . . ?
C12 C13 N1 120.6(10) . . ?
C12 C13 H13 119.7 . . ?
N1 C13 H13 119.7 . . ?
N1 C14 C15 124.0(10) . . ?
N1 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
N2 C15 C14 121.2(11) . . ?
N2 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N1 Hg1 N1 100.7(5) 2_756 . ?
N1 Hg1 I1 100.75(19) 2_756 2_756 ?
N1 Hg1 I1 95.12(19) . 2_756 ?
N1 Hg1 I1 95.13(19) 2_756 . ?
N1 Hg1 I1 100.75(19) . . ?
I1 Hg1 I1 155.04(7) 2_756 . ?
C14 N1 C13 115.1(9) . . ?
C14 N1 Hg1 124.1(6) . . ?
C13 N1 Hg1 120.1(7) . . ?
C12 N2 C15 115.6(10) . . ?
C11 O1 C1 116.7(8) . . ?
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
C1 C2 1.346(17) . ?
C1 C10 1.383(18) . ?
C1 O1 1.425(13) . ?
C2 C3 1.441(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(2) . ?
C5 C10 1.428(15) . ?
C6 C7 1.36(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.33(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(18) . ?
C9 H9 0.9500 . ?
C11 O2 1.193(15) . ?
C11 O1 1.364(15) . ?
C11 C12 1.505(15) . ?
C12 N2 1.334(15) . ?
C12 C13 1.360(16) . ?
C13 N1 1.367(13) . ?
C13 H13 0.9500 . ?
C14 N1 1.323(15) . ?
C14 C15 1.359(18) . ?
C14 H14 0.9500 . ?
C15 N2 1.342(15) . ?
C15 H15 0.9500 . ?
Hg1 N1 2.548(10) 2_756 ?
Hg1 N1 2.548(9) . ?
Hg1 I1 2.6210(17) 2_756 ?
Hg1 I1 2.6211(16) . ?
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
C10 C1 C2 C3 2.7(18) . . . . ?
O1 C1 C2 C3 174.2(10) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 -176.9(12) . . . . ?
C3 C4 C5 C10 2.3(19) . . . . ?
C4 C5 C6 C7 -177.7(14) . . . . ?
C10 C5 C6 C7 3.1(19) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C2 C1 C10 C9 179.1(12) . . . . ?
O1 C1 C10 C9 7.7(18) . . . . ?
C2 C1 C10 C5 -1.4(18) . . . . ?
O1 C1 C10 C5 -172.8(9) . . . . ?
C8 C9 C10 C1 179.3(13) . . . . ?
C8 C9 C10 C5 -0.3(18) . . . . ?
C4 C5 C10 C1 -1.2(17) . . . . ?
C6 C5 C10 C1 178.0(11) . . . . ?
C4 C5 C10 C9 178.4(12) . . . . ?
C6 C5 C10 C9 -2.4(16) . . . . ?
O2 C11 C12 N2 -3(2) . . . . ?
O1 C11 C12 N2 178.0(12) . . . . ?
O2 C11 C12 C13 176.1(16) . . . . ?
O1 C11 C12 C13 -2.6(18) . . . . ?
N2 C12 C13 N1 -2(2) . . . . ?
C11 C12 C13 N1 178.2(12) . . . . ?
N1 C14 C15 N2 -2(2) . . . . ?
C15 C14 N1 C13 2.1(18) . . . . ?
C15 C14 N1 Hg1 -168.4(10) . . . . ?
C12 C13 N1 C14 -0.1(17) . . . . ?
C12 C13 N1 Hg1 170.7(10) . . . . ?
C13 C12 N2 C15 3(2) . . . . ?
C11 C12 N2 C15 -177.8(12) . . . . ?
C14 C15 N2 C12 -1(2) . . . . ?
O2 C11 O1 C1 1(2) . . . . ?
C12 C11 O1 C1 179.5(10) . . . . ?
C2 C1 O1 C11 105.4(14) . . . . ?
C10 C1 O1 C11 -82.5(14) . . . . ?
