#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:38:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247982.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_7247982
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            'C24 H18 Cl2 Hg3 I6 N4 O2'
_chemical_formula_weight         1828.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-28 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.533(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5347(4)
_cell_length_b                   21.3006(12)
_cell_length_c                   19.0448(15)
_cell_measurement_reflns_used    20271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.91
_cell_volume                     1838.9(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20271
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.703
_exptl_absorpt_correction_T_max  0.6787
_exptl_absorpt_correction_T_min  0.1152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.915
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3737
_reflns_number_total             4955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce01106b2.cif
_cod_data_source_block           d:\determination\solution\908\kh908-new
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P21/n
_cod_database_code               7247982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.544(4) 0.1559(10) 0.6792(12) 0.044(5) Uani 1 1 d . . .
H1 H 0.6838 0.1246 0.6871 0.053 Uiso 1 1 calc R . .
C2 C 0.274(5) 0.2364(12) 0.7198(12) 0.056(6) Uani 1 1 d . . .
H2 H 0.2164 0.2611 0.7573 0.068 Uiso 1 1 calc R . .
C3 C 0.178(5) 0.2527(10) 0.6541(11) 0.051(6) Uani 1 1 d . . .
H3 H 0.0492 0.2862 0.6471 0.061 Uiso 1 1 calc R . .
C4 C 0.277(4) 0.2184(11) 0.5980(12) 0.048(6) Uani 1 1 d . . .
H4 H 0.2241 0.2302 0.5524 0.058 Uiso 1 1 calc R . .
C5 C 0.455(3) 0.1667(9) 0.6095(10) 0.027(4) Uani 1 1 d . . .
C6 C 0.580(4) 0.1269(9) 0.5530(10) 0.030(4) Uani 1 1 d . . .
C7 C 0.469(3) 0.0902(9) 0.4329(10) 0.036(4) Uani 1 1 d . . .
C8 C 0.331(4) 0.1110(10) 0.3737(10) 0.042(5) Uani 1 1 d . . .
H8 H 0.1951 0.1436 0.3765 0.050 Uiso 1 1 calc R . .
C9 C 0.389(4) 0.0848(11) 0.3086(11) 0.050(7) Uani 1 1 d . . .
C10 C 0.585(4) 0.0367(12) 0.3049(13) 0.052(7) Uani 1 1 d . . .
H10 H 0.6268 0.0189 0.2617 0.063 Uiso 1 1 calc R . .
C11 C 0.721(5) 0.0149(11) 0.3643(13) 0.050(6) Uani 1 1 d . . .
H11 H 0.8547 -0.0181 0.3620 0.060 Uiso 1 1 calc R . .
C12 C 0.660(4) 0.0411(11) 0.4271(10) 0.041(6) Uani 1 1 d . . .
H12 H 0.7523 0.0252 0.4675 0.050 Uiso 1 1 calc R . .
N1 N 0.451(3) 0.1850(8) 0.7337(9) 0.042(4) Uani 1 1 d . . .
N2 N 0.395(3) 0.1184(8) 0.4961(10) 0.044(5) Uani 1 1 d . . .
H2A H 0.2169 0.1318 0.4994 0.053 Uiso 1 1 calc R . .
O1 O 0.833(3) 0.1088(7) 0.5576(7) 0.049(4) Uani 1 1 d . . .
Hg1 Hg 0.55843(19) 0.15510(5) 0.85619(5) 0.0515(3) Uani 1 1 d . . .
Hg2 Hg 0.0000 0.0000 1.0000 0.0746(5) Uani 1 2 d S . .
I1 I 0.2523(3) 0.23794(8) 0.92529(8) 0.0498(4) Uani 1 1 d . . .
I2 I 0.9381(3) 0.06477(7) 0.83141(8) 0.0437(4) Uani 1 1 d . . .
I3 I -0.3429(4) 0.08496(9) 1.05106(9) 0.0670(5) Uani 1 1 d . . .
Cl1 Cl 0.2119(15) 0.1164(3) 0.2338(3) 0.0715(19) 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C5 126.5(19) . . ?
N1 C1 H1 116.7 . . ?
C5 C1 H1 116.7 . . ?
C3 C2 N1 123(2) . . ?
C3 C2 H2 118.3 . . ?
N1 C2 H2 118.3 . . ?
C2 C3 C4 118(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C1 115.7(18) . . ?
C4 C5 C6 124.9(18) . . ?
C1 C5 C6 119.1(17) . . ?
O1 C6 N2 125.1(17) . . ?
O1 C6 C5 120.4(17) . . ?
N2 C6 C5 114.3(16) . . ?
C8 C7 C12 117.8(18) . . ?
C8 C7 N2 117.5(16) . . ?
C12 C7 N2 124.6(18) . . ?
C7 C8 C9 121.2(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119(2) . . ?
C10 C9 Cl1 122.3(17) . . ?
C8 C9 Cl1 118.5(18) . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 122(2) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C1 N1 C2 115.2(18) . . ?
C1 N1 Hg1 125.5(15) . . ?
C2 N1 Hg1 119.2(14) . . ?
C6 N2 C7 126.0(15) . . ?
C6 N2 H2A 117.0 . . ?
C7 N2 H2A 117.0 . . ?
N1 Hg1 I1 102.0(4) . . ?
N1 Hg1 I2 97.6(4) . . ?
I1 Hg1 I2 159.98(6) . . ?
I3 Hg2 I3 179.998(1) . 3_557 ?
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 1.29(2) . ?
C1 C5 1.40(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.36(3) . ?
C2 N1 1.38(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.49(3) . ?
C6 O1 1.214(19) . ?
C6 N2 1.36(2) . ?
C7 C8 1.35(3) . ?
C7 C12 1.37(3) . ?
C7 N2 1.39(2) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(3) . ?
C9 Cl1 1.75(3) . ?
C10 C11 1.36(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N1 Hg1 2.454(17) . ?
N2 H2A 0.8600 . ?
Hg1 I1 2.6211(17) . ?
Hg1 I2 2.6329(16) . ?
Hg2 I3 2.5920(15) . ?
Hg2 I3 2.5920(15) 3_557 ?
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 C2 C3 C4 -4(4) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 C1 -5(3) . . . . ?
C3 C4 C5 C6 -178.8(18) . . . . ?
N1 C1 C5 C4 8(3) . . . . ?
N1 C1 C5 C6 -178.1(18) . . . . ?
C4 C5 C6 O1 138(2) . . . . ?
C1 C5 C6 O1 -35(2) . . . . ?
C4 C5 C6 N2 -37(2) . . . . ?
C1 C5 C6 N2 150.0(17) . . . . ?
C12 C7 C8 C9 -2(3) . . . . ?
N2 C7 C8 C9 -179.2(17) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C7 C8 C9 Cl1 -177.7(15) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
Cl1 C9 C10 C11 178.7(16) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C8 C7 C12 C11 2(3) . . . . ?
N2 C7 C12 C11 179.1(18) . . . . ?
C5 C1 N1 C2 -8(3) . . . . ?
C5 C1 N1 Hg1 170.8(14) . . . . ?
C3 C2 N1 C1 6(3) . . . . ?
C3 C2 N1 Hg1 -173.2(17) . . . . ?
O1 C6 N2 C7 -3(3) . . . . ?
C5 C6 N2 C7 171.5(16) . . . . ?
C8 C7 N2 C6 -148.1(19) . . . . ?
C12 C7 N2 C6 35(3) . . . . ?
C1 N1 Hg1 I1 -177.0(15) . . . . ?
C2 N1 Hg1 I1 1.9(16) . . . . ?
C1 N1 Hg1 I2 6.7(16) . . . . ?
C2 N1 Hg1 I2 -174.4(15) . . . . ?
