#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039498.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_7039498
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Kavand, Sima'
_publ_section_title
;
 Conformational variety of flexible mono-dentate ligands in coordination
 compounds: influence of π-involving interactions.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10761
_journal_page_last               10770
_journal_paper_doi               10.1039/c6dt01563h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C32 H22 Br2 Cl2 Hg N4 O2'
_chemical_formula_weight         925.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.327(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.837(5)
_cell_length_b                   4.7735(8)
_cell_length_c                   25.763(5)
_cell_measurement_reflns_used    13131
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.78
_cell_volume                     3053.0(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.872
_exptl_absorpt_correction_T_max  0.4509
_exptl_absorpt_correction_T_min  0.3633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1894
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01563h2.cif
_cod_data_source_block           d
_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/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039497--7039504.cif.
;
_cod_original_cell_volume        3052.9(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32 H22 Br2 Cl2 Hg1 N4 O2'
_cod_database_code               7039498
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0647(7) -0.405(4) 0.4120(9) 0.051(5) Uani 1 1 d .
H1 H 0.0770 -0.5435 0.4393 0.062 Uiso 1 1 calc R
C2 C 0.0139(7) -0.318(5) 0.3948(8) 0.047(5) Uani 1 1 d .
H2 H -0.0093 -0.3867 0.4109 0.064 Uiso 1 1 calc R
C3 C -0.0036(7) -0.118(4) 0.3511(7) 0.046(5) Uani 1 1 d .
H3 H -0.0392 -0.0566 0.3383 0.055 Uiso 1 1 calc R
C4 C 0.0802(6) -0.100(3) 0.3464(6) 0.050(4) Uiso 1 1 d .
H4 H 0.1036 -0.0321 0.3304 0.038 Uiso 1 1 calc R
C5 C 0.0997(6) -0.289(4) 0.3893(7) 0.044(5) Uani 1 1 d .
C6 C 0.1582(6) -0.401(3) 0.4057(7) 0.042(4) Uani 1 1 d .
C7 C 0.2476(7) -0.253(3) 0.4167(8) 0.048(5) Uani 1 1 d .
C8 C 0.2774(7) -0.435(4) 0.4569(7) 0.042(4) Uani 1 1 d .
H8 H 0.2628 -0.5274 0.4796 0.051 Uiso 1 1 calc R
C9 C 0.3334(8) -0.479(4) 0.4633(10) 0.046(7) Uani 1 1 d .
H9A H 0.3534 -0.6185 0.4875 0.076 Uiso 1 1 calc R
C10 C 0.3552(7) -0.333(5) 0.4368(8) 0.047(4) Uani 1 1 d .
C11 C 0.3263(6) -0.140(3) 0.3925(9) 0.050(5) Uani 1 1 d .
C12 C 0.3483(8) 0.007(5) 0.3590(8) 0.056(5) Uani 1 1 d .
H12 H 0.3845 -0.0169 0.3650 0.067 Uiso 1 1 calc R
C13 C 0.3181(8) 0.181(5) 0.3187(9) 0.062(5) Uani 1 1 d .
H13 H 0.3334 0.2728 0.2965 0.075 Uiso 1 1 calc R
C14 C 0.2648(9) 0.227(4) 0.3095(9) 0.058(5) Uani 1 1 d .
H14 H 0.2452 0.3583 0.2828 0.069 Uiso 1 1 calc R
C15 C 0.2404(8) 0.082(4) 0.3392(9) 0.061(7) Uani 1 1 d .
H15 H 0.2037 0.1050 0.3304 0.074 Uiso 1 1 calc R
C16 C 0.2704(6) -0.104(3) 0.3834(6) 0.048(3) Uani 1 1 d .
N1 N 0.0300(5) -0.009(3) 0.3265(6) 0.046(4) Uani 1 1 d .
N2 N 0.1928(5) -0.210(3) 0.4060(5) 0.045(3) Uani 1 1 d .
H2A H 0.1810 -0.0409 0.3989 0.037 Uiso 1 1 calc R
O1 O 0.1681(5) -0.641(2) 0.4210(6) 0.055(4) Uani 1 1 d .
Br1 Br 0.43049(8) -0.3969(5) 0.45088(10) 0.0721(8) Uani 1 1 d .
Hg1 Hg 0.0000 0.3212(2) 0.2500 0.0437(4) Uani 1 2 d S
Cl1 Cl 0.0859(2) 0.4167(11) 0.2508(2) 0.0641(15) 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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
C2 C1 C5 120.2(18) . .
C2 C1 H1 119.9 . .
C5 C1 H1 119.9 . .
C1 C2 C3 117.8(18) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
N1 C3 C2 122.6(16) . .
N1 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
N1 C4 C5 123.3(17) . .
N1 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C4 C5 C1 119.3(15) . .
C4 C5 C6 118.7(17) . .
C1 C5 C6 121.4(16) . .
O1 C6 N2 126.6(14) . .
O1 C6 C5 119.1(15) . .
N2 C6 C5 114.0(13) . .
C8 C7 N2 120.9(19) . .
C8 C7 C16 121.1(17) . .
N2 C7 C16 117.9(13) . .
C7 C8 C9 117.5(19) . .
C7 C8 H8 121.2 . .
C9 C8 H8 121.2 . .
C10 C9 C8 121.6(18) . .
C10 C9 H9A 119.2 . .
C8 C9 H9A 119.2 . .
C9 C10 C11 124.0(17) . .
C9 C10 Br1 118.4(16) . .
C11 C10 Br1 117.3(15) . .
C12 C11 C16 119.8(16) . .
C12 C11 C10 125.4(17) . .
C16 C11 C10 114.8(18) . .
C13 C12 C11 121(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 121(2) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 121(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 121.1(19) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C7 C16 C15 123.4(16) . .
C7 C16 C11 120.4(14) . .
C15 C16 C11 116.2(17) . .
C4 N1 C3 116.5(15) . .
C4 N1 Hg1 120.4(12) . .
C3 N1 Hg1 123.1(11) . .
C6 N2 C7 126.3(13) . .
C6 N2 H2A 116.9 . .
C7 N2 H2A 116.9 . .
Cl1 Hg1 Cl1 157.5(3) 2 .
Cl1 Hg1 N1 95.7(4) 2 2
Cl1 Hg1 N1 99.0(4) . 2
Cl1 Hg1 N1 99.0(4) 2 .
Cl1 Hg1 N1 95.7(4) . .
N1 Hg1 N1 98.3(7) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.33(2) .
C1 C5 1.40(3) .
C1 H1 0.9300 .
C2 C3 1.42(3) .
C2 H2 0.9300 .
C3 N1 1.38(2) .
C3 H3 0.9300 .
C4 N1 1.321(19) .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.56(2) .
C6 O1 1.209(17) .
C6 N2 1.30(2) .
C7 C8 1.36(2) .
C7 N2 1.40(2) .
C7 C16 1.42(2) .
C8 C9 1.46(3) .
C8 H8 0.9300 .
C9 C10 1.27(3) .
C9 H9A 0.9300 .
C10 C11 1.44(3) .
C10 Br1 1.936(17) .
C11 C12 1.41(3) .
C11 C16 1.44(2) .
C12 C13 1.34(3) .
C12 H12 0.9300 .
C13 C14 1.38(3) .
C13 H13 0.9300 .
C14 C15 1.37(3) .
C14 H14 0.9300 .
C15 C16 1.43(2) .
C15 H15 0.9300 .
N1 Hg1 2.412(16) .
N2 H2A 0.8600 .
Hg1 Cl1 2.342(5) 2
Hg1 Cl1 2.342(5) .
Hg1 N1 2.412(16) 2
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
C5 C1 C2 C3 3(3) .
C1 C2 C3 N1 -1(3) .
N1 C4 C5 C1 3(3) .
N1 C4 C5 C6 174.7(14) .
C2 C1 C5 C4 -5(3) .
C2 C1 C5 C6 -175.8(16) .
C4 C5 C6 O1 -144.7(18) .
C1 C5 C6 O1 27(3) .
C4 C5 C6 N2 41(2) .
C1 C5 C6 N2 -147.4(17) .
N2 C7 C8 C9 176.7(15) .
C16 C7 C8 C9 -2(2) .
C7 C8 C9 C10 8(3) .
C8 C9 C10 C11 -9(3) .
C8 C9 C10 Br1 177.2(14) .
C9 C10 C11 C12 -174(2) .
Br1 C10 C11 C12 -1(3) .
C9 C10 C11 C16 6(3) .
Br1 C10 C11 C16 179.1(12) .
C16 C11 C12 C13 0(3) .
C10 C11 C12 C13 179.9(19) .
C11 C12 C13 C14 2(3) .
C12 C13 C14 C15 -4(3) .
C13 C14 C15 C16 5(3) .
C8 C7 C16 C15 177.8(16) .
N2 C7 C16 C15 -1(2) .
C8 C7 C16 C11 -1(2) .
N2 C7 C16 C11 -180.0(14) .
C14 C15 C16 C7 177.9(17) .
C14 C15 C16 C11 -3(3) .
C12 C11 C16 C7 179.7(16) .
C10 C11 C16 C7 0(2) .
C12 C11 C16 C15 1(2) .
C10 C11 C16 C15 -179.1(15) .
C5 C4 N1 C3 -1(2) .
C5 C4 N1 Hg1 -179.4(12) .
C2 C3 N1 C4 -1(2) .
C2 C3 N1 Hg1 178.0(13) .
O1 C6 N2 C7 10(3) .
C5 C6 N2 C7 -177.0(15) .
C8 C7 N2 C6 -39(2) .
C16 C7 N2 C6 139.6(16) .
C4 N1 Hg1 Cl1 -172.7(11) 2
C3 N1 Hg1 Cl1 8.7(13) 2
C4 N1 Hg1 Cl1 -9.8(12) .
C3 N1 Hg1 Cl1 171.7(13) .
C4 N1 Hg1 N1 90.2(13) 2
C3 N1 Hg1 N1 -88.4(13) 2
