#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/93/7029377.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_7029377
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Mir Mohammad Sadegh, Bahareh'
_publ_section_title
;
 Effect of robust π-π stacking synthon on the formation of mercury
 coordination compounds; an unusual pseudo-square planar geometry.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5564
_journal_page_last               5573
_journal_paper_doi               10.1039/c3dt53220h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C15 H11 Cl2 Hg N3 O'
_chemical_formula_weight         520.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.853(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2155(8)
_cell_length_b                   11.6633(12)
_cell_length_c                   18.314(2)
_cell_measurement_reflns_used    12235
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.07
_cell_volume                     1526.8(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12235
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.434
_exptl_absorpt_correction_T_max  0.1117
_exptl_absorpt_correction_T_min  0.0322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2623
_reflns_number_total             2999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53220h.txt
_cod_data_source_block           d:\determination\solution\621\new-kh621-abs1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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/c
_cod_original_formula_sum        'C15 H11 Cl2 Hg1 N3 O1'
_cod_database_code               7029377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.6154(10) 0.4875(6) 0.5872(5) 0.0487(17) Uani 1 1 d .
H1 H 1.6651 0.5599 0.5987 0.058 Uiso 1 1 calc R
C2 C 1.7081(10) 0.4132(6) 0.5448(4) 0.0454(16) Uani 1 1 d .
H2 H 1.8192 0.4370 0.5290 0.054 Uiso 1 1 calc R
C3 C 1.4843(10) 0.2794(6) 0.5496(4) 0.0436(15) Uani 1 1 d .
H3 H 1.4345 0.2072 0.5378 0.052 Uiso 1 1 calc R
C4 C 1.3912(10) 0.3534(6) 0.5912(4) 0.0392(14) Uani 1 1 d .
C5 C 1.2146(11) 0.3164(5) 0.6194(4) 0.0387(15) Uani 1 1 d .
C6 C 1.0047(10) 0.3867(6) 0.7079(4) 0.0429(15) Uani 1 1 d .
C7 C 0.8809(10) 0.2966(6) 0.7051(4) 0.0394(14) Uani 1 1 d .
H7 H 0.8947 0.2338 0.6751 0.047 Uiso 1 1 calc R
C8 C 0.7325(10) 0.3000(6) 0.7482(4) 0.0414(15) Uani 1 1 d .
C9 C 0.5987(12) 0.2108(7) 0.7440(5) 0.0515(18) Uani 1 1 d .
H9 H 0.6080 0.1485 0.7131 0.062 Uiso 1 1 calc R
C10 C 0.4543(13) 0.2167(8) 0.7858(5) 0.060(2) Uani 1 1 d .
H10 H 0.3677 0.1573 0.7836 0.072 Uiso 1 1 calc R
C11 C 0.4358(14) 0.3105(8) 0.8316(5) 0.062(2) Uani 1 1 d .
H11 H 0.3361 0.3137 0.8589 0.075 Uiso 1 1 calc R
C12 C 0.5643(12) 0.3980(7) 0.8365(5) 0.0546(19) Uani 1 1 d .
H12 H 0.5532 0.4595 0.8679 0.065 Uiso 1 1 calc R
C13 C 0.7107(10) 0.3948(6) 0.7947(4) 0.0426(15) Uani 1 1 d .
C14 C 0.8459(11) 0.4836(6) 0.7976(4) 0.0496(17) Uani 1 1 d .
H14 H 0.8388 0.5451 0.8293 0.059 Uiso 1 1 calc R
C15 C 0.9854(11) 0.4806(6) 0.7548(5) 0.0508(18) Uani 1 1 d .
H15 H 1.0696 0.5413 0.7564 0.061 Uiso 1 1 calc R
N1 N 1.4588(9) 0.4568(5) 0.6112(4) 0.0450(14) Uani 1 1 d .
N2 N 1.6422(10) 0.3099(6) 0.5264(4) 0.0492(15) Uani 1 1 d .
N3 N 1.1527(8) 0.3932(5) 0.6656(4) 0.0444(13) Uani 1 1 d .
H3B H 1.2141 0.4566 0.6698 0.053 Uiso 1 1 calc R
O1 O 1.1382(7) 0.2253(4) 0.6012(3) 0.0487(12) Uani 1 1 d .
Hg1 Hg 0.88739(4) 0.16858(2) 0.477975(16) 0.04747(16) Uani 1 1 d .
Cl1 Cl 0.7691(3) 0.01522(17) 0.53573(14) 0.0615(5) Uani 1 1 d .
Cl2 Cl 1.0125(3) 0.31275(19) 0.41448(14) 0.0599(5) 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'
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_3
N1 C1 C2 121.1(6) .
N1 C1 H1 119.5 .
C2 C1 H1 119.5 .
N2 C2 C1 121.7(7) .
N2 C2 H2 119.1 .
C1 C2 H2 119.1 .
N2 C3 C4 121.0(7) .
N2 C3 H3 119.5 .
C4 C3 H3 119.5 .
N1 C4 C3 121.9(7) .
N1 C4 C5 117.4(7) .
C3 C4 C5 120.6(6) .
O1 C5 N3 125.0(8) .
O1 C5 C4 121.8(7) .
N3 C5 C4 113.2(6) .
C7 C6 N3 123.9(7) .
C7 C6 C15 119.9(8) .
N3 C6 C15 116.1(7) .
C6 C7 C8 119.6(7) .
C6 C7 H7 120.2 .
C8 C7 H7 120.2 .
C9 C8 C7 120.8(7) .
C9 C8 C13 118.3(7) .
C7 C8 C13 120.9(7) .
C10 C9 C8 119.7(8) .
C10 C9 H9 120.2 .
C8 C9 H9 120.2 .
C9 C10 C11 121.1(9) .
C9 C10 H10 119.4 .
C11 C10 H10 119.4 .
C12 C11 C10 120.1(9) .
C12 C11 H11 119.9 .
C10 C11 H11 119.9 .
C11 C12 C13 120.1(8) .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C12 C13 C14 122.1(7) .
C12 C13 C8 120.6(7) .
C14 C13 C8 117.3(7) .
C15 C14 C13 121.3(7) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
C14 C15 C6 121.0(7) .
C14 C15 H15 119.5 .
C6 C15 H15 119.5 .
C1 N1 C4 116.8(7) .
C3 N2 C2 117.3(7) .
C3 N2 Hg1 125.8(5) 1_655
C2 N2 Hg1 114.7(5) 1_655
C5 N3 C6 130.7(6) .
C5 N3 H3B 114.6 .
C6 N3 H3B 114.6 .
Cl2 Hg1 Cl1 175.94(9) .
Cl2 Hg1 N2 92.32(17) 1_455
Cl1 Hg1 N2 91.34(17) 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.316(10) .
C1 C2 1.396(11) .
C1 H1 0.9300 .
C2 N2 1.322(10) .
C2 H2 0.9300 .
C3 N2 1.317(10) .
C3 C4 1.387(10) .
C3 H3 0.9300 .
C4 N1 1.333(9) .
C4 C5 1.501(11) .
C5 O1 1.223(8) .
C5 N3 1.351(10) .
C6 C7 1.375(10) .
C6 N3 1.404(10) .
C6 C15 1.411(11) .
C7 C8 1.414(11) .
C7 H7 0.9300 .
C8 C9 1.413(11) .
C8 C13 1.421(10) .
C9 C10 1.377(13) .
C9 H9 0.9300 .
C10 C11 1.398(14) .
C10 H10 0.9300 .
C11 C12 1.373(13) .
C11 H11 0.9300 .
C12 C13 1.387(11) .
C12 H12 0.9300 .
C13 C14 1.418(11) .
C14 C15 1.358(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N2 Hg1 2.660(7) 1_655
N3 H3B 0.8600 .
Hg1 Cl2 2.295(2) .
Hg1 Cl1 2.298(2) .
Hg1 N2 2.660(7) 1_455
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 0.6(12) .
N2 C3 C4 N1 -1.7(11) .
N2 C3 C4 C5 -178.0(7) .
N1 C4 C5 O1 176.6(6) .
C3 C4 C5 O1 -6.9(10) .
N1 C4 C5 N3 -3.4(9) .
C3 C4 C5 N3 173.1(6) .
N3 C6 C7 C8 -177.8(6) .
C15 C6 C7 C8 1.3(10) .
C6 C7 C8 C9 177.3(7) .
C6 C7 C8 C13 -0.6(10) .
C7 C8 C9 C10 -179.3(7) .
C13 C8 C9 C10 -1.4(10) .
C8 C9 C10 C11 1.1(12) .
C9 C10 C11 C12 -1.1(13) .
C10 C11 C12 C13 1.4(12) .
C11 C12 C13 C14 179.5(7) .
C11 C12 C13 C8 -1.8(11) .
C9 C8 C13 C12 1.7(10) .
C7 C8 C13 C12 179.6(6) .
C9 C8 C13 C14 -179.5(6) .
C7 C8 C13 C14 -1.6(9) .
C12 C13 C14 C15 -178.2(7) .
C8 C13 C14 C15 3.0(10) .
C13 C14 C15 C6 -2.3(12) .
C7 C6 C15 C14 0.1(11) .
N3 C6 C15 C14 179.3(7) .
C2 C1 N1 C4 -1.9(11) .
C3 C4 N1 C1 2.4(10) .
C5 C4 N1 C1 178.9(6) .
C4 C3 N2 C2 0.3(11) .
C4 C3 N2 Hg1 162.8(5) 1_655
C1 C2 N2 C3 0.2(11) .
C1 C2 N2 Hg1 -164.2(6) 1_655
O1 C5 N3 C6 6.1(12) .
C4 C5 N3 C6 -173.8(7) .
C7 C6 N3 C5 -4.9(11) .
C15 C6 N3 C5 175.9(7) .
