#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215163.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_7215163
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Tahrani, Alireza Azhdari'
_publ_section_title
;
 The role of secondary bonding on supramolecular assembly of coordination
 compounds: diversity of coordination modes and supramolecular structures
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5799
_journal_paper_doi               10.1039/c3ce40433a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C22 H16 Cl4 Hg1 N6 O2'
_chemical_formula_sum            'C22 H16 Cl4 Hg N6 O2'
_chemical_formula_weight         738.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.906(3)
_cell_length_b                   3.8968(8)
_cell_length_c                   20.955(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1217.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7352
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.796
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1998a)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+1.4276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2792
_reflns_number_total             3227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40433a.cif
_cod_data_source_block           kh353-5k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C22 H16 Cl4 Hg1 N6 O2'
_cod_database_code               7215163
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
C1 C 0.8145(3) 0.7572(16) 0.1831(2) 0.0514(11) Uani 1 1 d .
H1 H 0.8269 0.6500 0.2218 0.062 Uiso 1 1 calc R
C2 C 0.8834(3) 0.8133(14) 0.1410(2) 0.0464(10) Uani 1 1 d .
H2 H 0.9415 0.7503 0.1527 0.056 Uiso 1 1 calc R
C3 C 0.7852(3) 1.0594(13) 0.0707(2) 0.0426(10) Uani 1 1 d .
H3 H 0.7732 1.1695 0.0322 0.051 Uiso 1 1 calc R
C4 C 0.7157(3) 1.0055(12) 0.1137(2) 0.0415(9) Uani 1 1 d .
C5 C 0.6225(3) 1.1301(14) 0.0966(2) 0.0419(9) Uani 1 1 d .
C6 C 0.4663(3) 1.0717(12) 0.1359(2) 0.0389(9) Uani 1 1 d .
C7 C 0.4162(3) 0.9632(10) 0.1876(2) 0.0392(9) Uani 1 1 d .
C8 C 0.3240(4) 0.9994(12) 0.1889(3) 0.0496(11) Uani 1 1 d .
H8 H 0.2921 0.9254 0.2242 0.059 Uiso 1 1 calc R
C9 C 0.2798(3) 1.1458(16) 0.1376(3) 0.0552(12) Uani 1 1 d .
H9 H 0.2177 1.1682 0.1376 0.066 Uiso 1 1 calc R
C10 C 0.3285(3) 1.2585(15) 0.0862(3) 0.0523(12) Uani 1 1 d .
H10 H 0.2987 1.3592 0.0518 0.063 Uiso 1 1 calc R
C11 C 0.4211(3) 1.2250(14) 0.0848(2) 0.0463(10) Uani 1 1 d .
H11 H 0.4529 1.3046 0.0499 0.056 Uiso 1 1 calc R
N1 N 0.7300(3) 0.8533(13) 0.16945(19) 0.0486(9) Uani 1 1 d .
N2 N 0.8687(3) 0.9552(11) 0.08425(19) 0.0455(9) Uani 1 1 d .
N3 N 0.5599(3) 1.0199(10) 0.13797(19) 0.0454(9) Uani 1 1 d .
H3A H 0.5799 0.9024 0.1698 0.054 Uiso 1 1 calc R
O1 O 0.6103(2) 1.3125(12) 0.05037(18) 0.0612(10) Uani 1 1 d .
Cl1 Cl 1.08666(7) 0.6141(3) 0.06253(6) 0.0473(2) Uani 1 1 d .
Cl2 Cl 0.47064(8) 0.7740(4) 0.25357(6) 0.0533(3) Uani 1 1 d .
Hg1 Hg 1.0000 1.0000 0.0000 0.04182(9) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 121.7(4) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
N2 C2 C1 121.5(4) . .
N2 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
N2 C3 C4 121.0(4) . .
N2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
N1 C4 C3 121.5(4) . .
N1 C4 C5 119.3(4) . .
C3 C4 C5 119.1(4) . .
O1 C5 N3 126.9(4) . .
O1 C5 C4 120.4(4) . .
N3 C5 C4 112.7(4) . .
C7 C6 C11 118.1(4) . .
C7 C6 N3 118.3(4) . .
C11 C6 N3 123.6(4) . .
C8 C7 C6 121.9(4) . .
C8 C7 Cl2 118.5(4) . .
C6 C7 Cl2 119.6(4) . .
C9 C8 C7 119.5(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 119.3(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 121.5(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C6 119.7(5) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
C4 N1 C1 116.9(4) . .
C2 N2 C3 117.3(4) . .
C2 N2 Hg1 120.5(3) . .
C3 N2 Hg1 122.1(3) . .
C5 N3 C6 128.7(4) . .
C5 N3 H3A 115.6 . .
C6 N3 H3A 115.6 . .
Cl1 Hg1 Cl1 180.00(5) . 3_775
Cl1 Hg1 N2 90.47(9) . 3_775
Cl1 Hg1 N2 89.53(9) 3_775 3_775
Cl1 Hg1 N2 89.53(9) . .
Cl1 Hg1 N2 90.47(9) 3_775 .
N2 Hg1 N2 180.00(17) 3_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(6) .
C1 C2 1.379(7) .
C1 H1 0.9300 .
C2 N2 1.328(6) .
C2 H2 0.9300 .
C3 N2 1.336(6) .
C3 C4 1.396(6) .
C3 H3 0.9300 .
C4 N1 1.326(6) .
C4 C5 1.511(6) .
C5 O1 1.213(6) .
C5 N3 1.351(6) .
C6 C7 1.388(6) .
C6 C11 1.393(6) .
C6 N3 1.411(6) .
C7 C8 1.382(7) .
C7 Cl2 1.757(4) .
C8 C9 1.379(8) .
C8 H8 0.9300 .
C9 C10 1.377(8) .
C9 H9 0.9300 .
C10 C11 1.387(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N2 Hg1 2.657(4) .
N3 H3A 0.8600 .
Cl1 Hg1 2.3675(12) .
Hg1 Cl1 2.3675(12) 3_775
Hg1 N2 2.657(4) 3_775
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_4
N1 C1 C2 N2 -2.2(9) .
N2 C3 C4 N1 0.8(8) .
N2 C3 C4 C5 179.6(4) .
N1 C4 C5 O1 169.4(5) .
C3 C4 C5 O1 -9.4(7) .
N1 C4 C5 N3 -9.8(7) .
C3 C4 C5 N3 171.4(4) .
C11 C6 C7 C8 0.9(7) .
N3 C6 C7 C8 -178.9(4) .
C11 C6 C7 Cl2 -179.1(3) .
N3 C6 C7 Cl2 1.0(6) .
C6 C7 C8 C9 0.3(7) .
Cl2 C7 C8 C9 -179.7(4) .
C7 C8 C9 C10 -1.0(8) .
C8 C9 C10 C11 0.6(9) .
C9 C10 C11 C6 0.6(8) .
C7 C6 C11 C10 -1.3(7) .
N3 C6 C11 C10 178.5(5) .
C3 C4 N1 C1 0.8(8) .
C5 C4 N1 C1 -178.0(5) .
C2 C1 N1 C4 -0.1(9) .
C1 C2 N2 C3 3.7(8) .
C1 C2 N2 Hg1 -173.6(4) .
C4 C3 N2 C2 -3.0(7) .
C4 C3 N2 Hg1 174.3(3) .
O1 C5 N3 C6 3.9(9) .
C4 C5 N3 C6 -177.0(4) .
C7 C6 N3 C5 -173.5(5) .
C11 C6 N3 C5 6.7(8) .
C2 N2 Hg1 Cl1 13.0(4) .
C3 N2 Hg1 Cl1 -164.1(4) .
C2 N2 Hg1 Cl1 -167.0(4) 3_775
C3 N2 Hg1 Cl1 15.9(4) 3_775
