#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:38:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247983.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_7247983
loop_
_publ_author_name
'Amani, Vahid'
'Esmaeili, Maryam'
'Norouzi, Fataneh'
'Khavasi, Hamid Reza'
_publ_section_title
;
 A strategy for obtaining isostructurality despite structural diversity in
 coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              543
_journal_page_last               556
_journal_paper_doi               10.1039/D3CE01106B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C20 H18 Hg2 I6 N8 O4'
_chemical_formula_weight         1597.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1345m1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-29 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.279(12)
_cell_angle_beta                 100.092(12)
_cell_angle_gamma                108.027(11)
_cell_formula_units_Z            1
_cell_length_a                   8.0015(12)
_cell_length_b                   9.2079(13)
_cell_length_c                   12.4641(18)
_cell_measurement_reflns_used    8842
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.38
_cell_volume                     840.2(2)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.676
_exptl_absorpt_correction_T_max  0.0764
_exptl_absorpt_correction_T_min  0.0125
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       0.0082(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1063P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                2980
_reflns_number_total             4470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce01106b2.cif
_cod_data_source_block           d:\determination\solution\d123\khd123-abs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247973--7247983.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7247983
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7270(17) 0.8142(14) 0.3059(10) 0.047(3) Uani 1 1 d . . .
H1 H 0.7820 0.8297 0.3808 0.057 Uiso 1 1 calc R . .
C2 C 0.7941(19) 0.9228(14) 0.2473(10) 0.052(3) Uani 1 1 d . . .
H2 H 0.8919 1.0120 0.2840 0.062 Uiso 1 1 calc R . .
C3 C 0.5791(18) 0.7793(13) 0.0926(9) 0.046(3) Uani 1 1 d . . .
H3 H 0.5215 0.7657 0.0184 0.055 Uiso 1 1 calc R . .
C4 C 0.5094(16) 0.6660(12) 0.1511(8) 0.040(2) Uani 1 1 d . . .
C5 C 0.3429(18) 0.5282(14) 0.0982(9) 0.047(3) Uani 1 1 d . . .
C6 C 0.1037(18) 0.8305(13) 0.0694(10) 0.048(3) Uani 1 1 d . . .
C7 C 0.2487(19) 0.9555(14) 0.1442(11) 0.054(3) Uani 1 1 d . . .
H7 H 0.3137 1.0403 0.1183 0.065 Uiso 1 1 calc R . .
C8 C 0.2922(18) 0.9503(15) 0.2546(11) 0.055(3) Uani 1 1 d . . .
H8 H 0.3859 1.0319 0.3042 0.066 Uiso 1 1 calc R . .
C9 C 0.1932(16) 0.8195(14) 0.2924(10) 0.046(2) Uani 1 1 d . . .
C10 C 0.0598(16) 0.7022(13) 0.2194(10) 0.047(3) Uani 1 1 d . . .
H10 H -0.0044 0.6153 0.2436 0.057 Uiso 1 1 calc R . .
N1 N 0.5830(14) 0.6847(10) 0.2586(7) 0.0406(19) Uani 1 1 d . . .
N2 N 0.7241(16) 0.9065(12) 0.1375(9) 0.053(2) Uani 1 1 d . . .
N3 N 0.0174(13) 0.7092(11) 0.1101(8) 0.045(2) Uani 1 1 d . . .
H3A H -0.0687 0.6321 0.0651 0.054 Uiso 1 1 calc R . .
N4 N 0.0525(17) 0.8286(14) -0.0384(9) 0.059(3) Uani 1 1 d . . .
H4B H -0.0349 0.7500 -0.0809 0.071 Uiso 1 1 calc R . .
H4A H 0.1069 0.9058 -0.0656 0.071 Uiso 1 1 calc R . .
O1 O 0.2893(14) 0.4221(12) 0.1488(8) 0.067(3) Uani 1 1 d . . .
O2 O 0.2687(15) 0.5284(12) 0.0002(8) 0.072(3) Uani 1 1 d . . .
I1 I 0.24507(13) 0.80563(11) 0.46032(7) 0.0607(3) Uani 1 1 d . . .
I2 I 0.71336(11) 0.30713(9) 0.25572(7) 0.0513(2) Uani 1 1 d . . .
I3 I 0.22632(11) 0.34113(11) 0.42900(7) 0.0567(3) Uani 1 1 d . . .
Hg1 Hg 0.49750(7) 0.44446(6) 0.33219(4) 0.0543(2) 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'
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'
I I -0.4742 1.8119 '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_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.cgd.9b01385 2020
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
N1 C1 C2 121.8(11) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 122.5(11) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 C4 123.3(11) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.3 . . ?
N1 C4 C3 120.1(10) . . ?
N1 C4 C5 118.4(10) . . ?
C3 C4 C5 121.3(10) . . ?
O1 C5 O2 124.8(12) . . ?
O1 C5 C4 120.5(11) . . ?
O2 C5 C4 114.7(10) . . ?
N4 C6 N3 119.1(11) . . ?
N4 C6 C7 123.0(11) . . ?
N3 C6 C7 117.9(11) . . ?
C8 C7 C6 119.7(11) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.4(11) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.4(11) . . ?
C10 C9 I1 118.8(8) . . ?
C8 C9 I1 121.9(9) . . ?
C9 C10 N3 120.6(10) . . ?
C9 C10 H10 119.7 . . ?
N3 C10 H10 119.7 . . ?
C4 N1 C1 117.3(10) . . ?
C4 N1 Hg1 114.4(7) . . ?
C1 N1 Hg1 125.6(7) . . ?
C3 N2 C2 114.9(11) . . ?
C6 N3 C10 122.9(10) . . ?
C6 N3 H3A 118.5 . . ?
C10 N3 H3A 118.5 . . ?
C6 N4 H4B 120.0 . . ?
C6 N4 H4A 120.0 . . ?
H4B N4 H4A 120.0 . . ?
C5 O1 Hg1 115.5(8) . . ?
Hg1 I3 Hg1 87.54(3) . 2_666 ?
N1 Hg1 O1 67.4(3) . . ?
N1 Hg1 I3 127.9(2) . . ?
O1 Hg1 I3 93.2(2) . . ?
N1 Hg1 I2 99.9(2) . . ?
O1 Hg1 I2 98.7(3) . . ?
I3 Hg1 I2 131.48(4) . . ?
N1 Hg1 I3 86.3(2) . 2_666 ?
O1 Hg1 I3 150.2(3) . 2_666 ?
I3 Hg1 I3 92.46(3) . 2_666 ?
I2 Hg1 I3 99.33(3) . 2_666 ?
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 N1 1.343(15) . ?
C1 C2 1.356(17) . ?
C1 H1 0.9300 . ?
C2 N2 1.352(17) . ?
C2 H2 0.9300 . ?
C3 N2 1.332(16) . ?
C3 C4 1.390(15) . ?
C3 H3 0.9300 . ?
C4 N1 1.329(14) . ?
C4 C5 1.492(16) . ?
C5 O1 1.245(14) . ?
C5 O2 1.261(15) . ?
C6 N4 1.330(17) . ?
C6 N3 1.338(15) . ?
C6 C7 1.423(17) . ?
C7 C8 1.370(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.340(16) . ?
C9 I1 2.091(12) . ?
C10 N3 1.361(16) . ?
C10 H10 0.9300 . ?
N1 Hg1 2.464(9) . ?
N3 H3A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 H4A 0.8600 . ?
O1 Hg1 2.522(9) . ?
I2 Hg1 2.6593(10) . ?
I3 Hg1 2.6533(10) . ?
I3 Hg1 3.3080(12) 2_666 ?
Hg1 I3 3.3080(12) 2_666 ?
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
N1 C1 C2 N2 -2(2) . . . . ?
N2 C3 C4 N1 3.0(19) . . . . ?
N2 C3 C4 C5 177.9(11) . . . . ?
N1 C4 C5 O1 -10.1(18) . . . . ?
C3 C4 C5 O1 174.9(12) . . . . ?
N1 C4 C5 O2 171.8(12) . . . . ?
C3 C4 C5 O2 -3.2(17) . . . . ?
N4 C6 C7 C8 179.2(13) . . . . ?
N3 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C7 C8 C9 I1 -177.9(11) . . . . ?
C8 C9 C10 N3 -1(2) . . . . ?
I1 C9 C10 N3 177.7(9) . . . . ?
C3 C4 N1 C1 -1.3(16) . . . . ?
C5 C4 N1 C1 -176.4(10) . . . . ?
C3 C4 N1 Hg1 -164.0(9) . . . . ?
C5 C4 N1 Hg1 21.0(12) . . . . ?
C2 C1 N1 C4 0.7(18) . . . . ?
C2 C1 N1 Hg1 161.2(10) . . . . ?
C4 C3 N2 C2 -3.7(19) . . . . ?
C1 C2 N2 C3 3(2) . . . . ?
N4 C6 N3 C10 -179.4(12) . . . . ?
C7 C6 N3 C10 1.5(19) . . . . ?
C9 C10 N3 C6 -0.1(19) . . . . ?
O2 C5 O1 Hg1 171.5(11) . . . . ?
C4 C5 O1 Hg1 -6.4(16) . . . . ?
C4 N1 Hg1 O1 -16.8(8) . . . . ?
C1 N1 Hg1 O1 -177.8(10) . . . . ?
C4 N1 Hg1 I3 -92.4(7) . . . . ?
C1 N1 Hg1 I3 106.6(9) . . . . ?
C4 N1 Hg1 I2 78.5(8) . . . . ?
C1 N1 Hg1 I2 -82.5(9) . . . . ?
C4 N1 Hg1 I3 177.3(8) . . . 2_666 ?
C1 N1 Hg1 I3 16.4(9) . . . 2_666 ?
C5 O1 Hg1 N1 12.0(10) . . . . ?
C5 O1 Hg1 I3 142.0(10) . . . . ?
C5 O1 Hg1 I2 -85.2(10) . . . . ?
C5 O1 Hg1 I3 41.5(14) . . . 2_666 ?
Hg1 I3 Hg1 N1 -87.2(3) 2_666 . . . ?
Hg1 I3 Hg1 O1 -150.7(3) 2_666 . . . ?
Hg1 I3 Hg1 I2 104.75(4) 2_666 . . . ?
Hg1 I3 Hg1 I3 0.0 2_666 . . 2_666 ?
