#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039504.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_7039504
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 Br4 Hg N4'
_chemical_formula_weight         982.73
_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                 135.818(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.332(7)
_cell_length_b                   5.3491(15)
_cell_length_c                   25.909(6)
_cell_measurement_reflns_used    13687
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.59
_cell_volume                     3026.3(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.397
_exptl_absorpt_correction_T_max  0.6012
_exptl_absorpt_correction_T_min  0.1524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                3150
_reflns_number_total             3305
_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        3026.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32 H22 Br4 Hg1 N4'
_cod_database_code               7039504
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 0.6640(9) 1.208(3) 0.4340(12) 0.055(5) Uani 1 1 d .
H1 H 0.6916 1.3374 0.4635 0.066 Uiso 1 1 calc R
C2 C 0.6657(9) 1.074(3) 0.3910(11) 0.064(6) Uani 1 1 d .
H2 H 0.6960 1.1066 0.3930 0.077 Uiso 1 1 calc R
C3 C 0.6226(10) 0.888(3) 0.3440(12) 0.059(6) Uani 1 1 d .
H3 H 0.6240 0.8062 0.3135 0.071 Uiso 1 1 calc R
C4 C 0.5796(8) 0.948(3) 0.3836(11) 0.046(5) Uani 1 1 d .
H4 H 0.5500 0.9050 0.3822 0.056 Uiso 1 1 calc R
C5 C 0.6207(9) 1.148(3) 0.4332(9) 0.039(4) Uani 1 1 d .
C6 C 0.6115(9) 1.286(3) 0.4722(10) 0.047(5) Uani 1 1 d .
H6 H 0.5850 1.2287 0.4747 0.057 Uiso 1 1 calc R
C7 C 0.6289(9) 1.641(3) 0.5383(10) 0.048(5) Uani 1 1 d .
C8 C 0.5754(9) 1.634(3) 0.5177(12) 0.054(5) Uani 1 1 d .
H8 H 0.5445 1.5243 0.4809 0.065 Uiso 1 1 calc R
C9 C 0.5671(9) 1.794(3) 0.5528(11) 0.048(5) Uani 1 1 d .
H9 H 0.5305 1.7848 0.5393 0.057 Uiso 1 1 calc R
C10 C 0.6082(7) 1.954(3) 0.6033(9) 0.038(4) Uani 1 1 d .
C11 C 0.6648(8) 1.979(3) 0.6259(9) 0.039(4) Uani 1 1 d .
C12 C 0.7124(9) 2.152(3) 0.6794(10) 0.045(5) Uani 1 1 d .
H12 H 0.7067 2.2630 0.7017 0.054 Uiso 1 1 calc R
C13 C 0.7653(10) 2.161(3) 0.6986(11) 0.058(6) Uani 1 1 d .
H13 H 0.7958 2.2728 0.7350 0.069 Uiso 1 1 calc R
C14 C 0.7745(9) 2.003(4) 0.6640(11) 0.062(5) Uani 1 1 d .
H14 H 0.8107 2.0135 0.6765 0.074 Uiso 1 1 calc R
C15 C 0.7303(8) 1.832(3) 0.6118(11) 0.046(5) Uani 1 1 d .
H15 H 0.7369 1.7271 0.5894 0.056 Uiso 1 1 calc R
C16 C 0.6739(8) 1.814(3) 0.5916(10) 0.040(4) Uani 1 1 d .
N1 N 0.5796(7) 0.821(2) 0.3403(8) 0.044(4) Uani 1 1 d .
N2 N 0.6411(6) 1.492(3) 0.5035(8) 0.048(4) Uani 1 1 d .
Hg1 Hg 0.5000 0.52323(17) 0.2500 0.0469(4) Uani 1 2 d S
Br1 Br 0.54011(10) 0.3994(3) 0.19832(12) 0.0592(6) Uani 1 1 d .
Br2 Br 0.59315(11) 2.1653(4) 0.64888(13) 0.0652(7) 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'
Br Br -0.2901 2.4595 '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 118.9(17) . .
C2 C1 H1 120.6 . .
C5 C1 H1 120.6 . .
C1 C2 C3 121(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
N1 C3 C2 123.5(19) . .
N1 C3 H3 118.3 . .
C2 C3 H3 118.3 . .
N1 C4 C5 126.8(15) . .
N1 C4 H4 116.6 . .
C5 C4 H4 116.6 . .
C1 C5 C6 124.2(16) . .
C1 C5 C4 115.1(15) . .
C6 C5 C4 120.4(17) . .
N2 C6 C5 117.8(17) . .
N2 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C8 C7 C16 119.8(18) . .
C8 C7 N2 123.3(17) . .
C16 C7 N2 116.7(17) . .
C7 C8 C9 118.9(18) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C10 C9 C8 123.1(19) . .
C10 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
C9 C10 C11 121.3(17) . .
C9 C10 Br2 120.3(14) . .
C11 C10 Br2 118.4(12) . .
C10 C11 C16 115.9(15) . .
C10 C11 C12 126.0(16) . .
C16 C11 C12 118.1(16) . .
C13 C12 C11 122.4(17) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 120.2(18) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 120.3(18) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.5(16) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C7 C16 C11 121.1(16) . .
C7 C16 C15 120.5(17) . .
C11 C16 C15 118.4(15) . .
C4 N1 C3 114.8(15) . .
C4 N1 Hg1 122.4(12) . .
C3 N1 Hg1 122.3(12) . .
C6 N2 C7 118.1(15) . .
N1 Hg1 N1 97.7(6) . 2_655
N1 Hg1 Br1 102.8(4) . 2_655
N1 Hg1 Br1 97.3(4) 2_655 2_655
N1 Hg1 Br1 97.3(4) . .
N1 Hg1 Br1 102.8(4) 2_655 .
Br1 Hg1 Br1 149.21(10) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.36(3) .
C1 C5 1.38(2) .
C1 H1 0.9300 .
C2 C3 1.39(3) .
C2 H2 0.9300 .
C3 N1 1.33(2) .
C3 H3 0.9300 .
C4 N1 1.31(2) .
C4 C5 1.44(2) .
C4 H4 0.9300 .
C5 C6 1.44(2) .
C6 N2 1.29(2) .
C6 H6 0.9300 .
C7 C8 1.35(2) .
C7 C16 1.40(2) .
C7 N2 1.44(2) .
C8 C9 1.40(2) .
C8 H8 0.9300 .
C9 C10 1.30(2) .
C9 H9 0.9300 .
C10 C11 1.42(2) .
C10 Br2 1.919(18) .
C11 C16 1.42(2) .
C11 C12 1.43(2) .
C12 C13 1.35(3) .
C12 H12 0.9300 .
C13 C14 1.41(3) .
C13 H13 0.9300 .
C14 C15 1.38(2) .
C14 H14 0.9300 .
C15 C16 1.44(2) .
C15 H15 0.9300 .
N1 Hg1 2.421(14) .
Hg1 N1 2.421(14) 2_655
Hg1 Br1 2.495(2) 2_655
Hg1 Br1 2.495(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 -3(3) .
C2 C1 C5 C6 -175.6(17) .
C2 C1 C5 C4 -2(3) .
N1 C4 C5 C1 0(3) .
N1 C4 C5 C6 174.1(16) .
C1 C5 C6 N2 7(3) .
C4 C5 C6 N2 -166.2(16) .
C16 C7 C8 C9 -3(3) .
N2 C7 C8 C9 -177.1(15) .
C7 C8 C9 C10 2(3) .
C8 C9 C10 C11 1(3) .
C8 C9 C10 Br2 -179.7(13) .
C9 C10 C11 C16 -2(2) .
Br2 C10 C11 C16 178.5(11) .
C9 C10 C11 C12 178.4(16) .
Br2 C10 C11 C12 -1(2) .
C10 C11 C12 C13 178.8(16) .
C16 C11 C12 C13 -1(2) .
C11 C12 C13 C14 2(3) .
C12 C13 C14 C15 -2(3) .
C13 C14 C15 C16 0(3) .
C8 C7 C16 C11 2(2) .
N2 C7 C16 C11 176.3(13) .
C8 C7 C16 C15 -177.2(16) .
N2 C7 C16 C15 -2(2) .
C10 C11 C16 C7 1(2) .
C12 C11 C16 C7 -179.5(15) .
C10 C11 C16 C15 179.5(14) .
C12 C11 C16 C15 -1(2) .
C14 C15 C16 C7 179.8(16) .
C14 C15 C16 C11 1(2) .
C5 C4 N1 C3 0(2) .
C5 C4 N1 Hg1 -172.7(13) .
C2 C3 N1 C4 2(3) .
C2 C3 N1 Hg1 174.4(14) .
C5 C6 N2 C7 175.7(14) .
C8 C7 N2 C6 -26(2) .
C16 C7 N2 C6 159.5(15) .
C4 N1 Hg1 N1 74.8(12) 2_655
C3 N1 Hg1 N1 -97.4(14) 2_655
C4 N1 Hg1 Br1 -24.5(13) 2_655
C3 N1 Hg1 Br1 163.2(13) 2_655
C4 N1 Hg1 Br1 178.9(12) .
C3 N1 Hg1 Br1 6.7(13) .
