#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214773.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_7214773
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Barforoush, Maryam Mehdizadeh'
'Fard, Mahmood Azizpoor'
_publ_section_title
;
 Influence of ligand substituent on structural assembly and coordination
 geometry
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/c2ce25898f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H11 Br2 Hg1 N3 O2'
_chemical_formula_sum            'C12 H11 Br2 Hg N3 O2'
_chemical_formula_weight         589.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.167(9)
_cell_angle_beta                 94.158(10)
_cell_angle_gamma                115.388(8)
_cell_formula_units_Z            2
_cell_length_a                   7.9158(9)
_cell_length_b                   8.1142(8)
_cell_length_c                   13.4426(17)
_cell_measurement_temperature    298(2)
_cell_volume                     763.49(16)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8760
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.316
_exptl_absorpt_correction_T_max  0.2176
_exptl_absorpt_correction_T_min  0.1513
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.518
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1531P)²+2.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                3564
_reflns_number_total             4073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25898f.txt
_cod_data_source_block           kh-h3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        763.49(15)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C12 H11 Br2 Hg1 N3 O2'
_cod_database_code               7214773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.884(3) 0.987(2) 0.6263(17) 0.081(5) Uani 1 1 d .
H1A H 0.9353 1.0205 0.6971 0.097 Uiso 1 1 calc R
H1B H 0.7684 0.9997 0.6180 0.097 Uiso 1 1 calc R
H1C H 0.9729 1.0678 0.5893 0.097 Uiso 1 1 calc R
C2 C 0.7243(17) 0.6660(17) 0.6320(9) 0.045(2) Uani 1 1 d .
C3 C 0.656(2) 0.693(2) 0.7242(12) 0.061(3) Uani 1 1 d .
H3 H 0.6942 0.8128 0.7607 0.073 Uiso 1 1 calc R
C4 C 0.534(2) 0.543(2) 0.7592(11) 0.060(3) Uani 1 1 d .
H4 H 0.4842 0.5621 0.8180 0.072 Uiso 1 1 calc R
C5 C 0.483(2) 0.365(2) 0.7099(11) 0.059(3) Uani 1 1 d .
H5 H 0.4058 0.2659 0.7381 0.071 Uiso 1 1 calc R
C6 C 0.5445(18) 0.3311(17) 0.6182(10) 0.048(2) Uani 1 1 d .
H6 H 0.5045 0.2103 0.5830 0.058 Uiso 1 1 calc R
C7 C 0.6674(15) 0.4826(16) 0.5806(9) 0.043(2) Uani 1 1 d .
C8 C 0.7226(17) 0.3160(16) 0.4280(10) 0.047(2) Uani 1 1 d .
C9 C 0.8215(16) 0.3562(15) 0.3350(9) 0.041(2) Uani 1 1 d .
C10 C 0.7849(19) 0.2101(16) 0.2569(10) 0.050(2) Uani 1 1 d .
H10 H 0.7068 0.0887 0.2626 0.060 Uiso 1 1 calc R
C11 C 0.983(2) 0.4189(18) 0.1690(12) 0.055(3) Uani 1 1 d .
H11 H 1.0444 0.4441 0.1125 0.066 Uiso 1 1 calc R
C12 C 1.018(2) 0.5616(17) 0.2482(11) 0.053(3) Uani 1 1 d .
H12 H 1.1000 0.6824 0.2436 0.064 Uiso 1 1 calc R
N1 N 0.7457(14) 0.4680(14) 0.4913(8) 0.048(2) Uani 1 1 d .
H1D H 0.8186 0.5717 0.4753 0.058 Uiso 1 1 calc R
N2 N 0.8641(16) 0.2458(15) 0.1723(9) 0.052(2) Uani 1 1 d .
N3 N 0.9369(15) 0.5318(13) 0.3315(9) 0.048(2) Uani 1 1 d .
Hg1 Hg 0.75625(6) 0.00730(6) 0.01741(4) 0.0524(3) Uani 1 1 d .
O1 O 0.8457(18) 0.8019(15) 0.5889(10) 0.067(3) Uani 1 1 d .
O2 O 0.631(2) 0.1538(14) 0.4376(10) 0.077(4) Uani 1 1 d .
Br1 Br 0.8390(2) -0.2376(2) 0.05696(14) 0.0633(4) Uani 1 1 d .
Br2 Br 0.63458(18) 0.1642(2) -0.09248(14) 0.0626(4) 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'
Hg Hg -2.3894 9.2266 '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'
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
O1 C1 H1A 109.5 .
O1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O1 C2 C7 115.9(10) .
O1 C2 C3 125.6(12) .
C7 C2 C3 118.4(12) .
C4 C3 C2 119.6(14) .
C4 C3 H3 120.2 .
C2 C3 H3 120.2 .
C3 C4 C5 121.5(13) .
C3 C4 H4 119.3 .
C5 C4 H4 119.3 .
C4 C5 C6 121.1(13) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C7 C6 C5 118.1(13) .
C7 C6 H6 120.9 .
C5 C6 H6 120.9 .
C6 C7 N1 124.1(11) .
C6 C7 C2 121.2(11) .
N1 C7 C2 114.7(10) .
O2 C8 N1 126.8(12) .
O2 C8 C9 119.7(12) .
N1 C8 C9 113.5(9) .
N3 C9 C10 122.6(11) .
N3 C9 C8 118.7(10) .
C10 C9 C8 118.7(10) .
N2 C10 C9 119.0(11) .
N2 C10 H10 120.5 .
C9 C10 H10 120.5 .
N2 C11 C12 120.6(13) .
N2 C11 H11 119.7 .
C12 C11 H11 119.7 .
N3 C12 C11 121.9(12) .
N3 C12 H12 119.1 .
C11 C12 H12 119.1 .
C8 N1 C7 128.9(10) .
C8 N1 H1D 115.6 .
C7 N1 H1D 115.6 .
C11 N2 C10 118.9(11) .
C11 N2 Hg1 119.4(9) .
C10 N2 Hg1 121.0(8) .
C12 N3 C9 116.9(11) .
N2 Hg1 Br1 106.3(3) .
N2 Hg1 Br2 97.9(3) .
Br1 Hg1 Br2 155.69(7) .
N2 Hg1 Br2 87.1(3) 2_655
Br1 Hg1 Br2 93.82(4) 2_655
Br2 Hg1 Br2 89.28(4) 2_655
C2 O1 C1 118.8(13) .
Hg1 Br2 Hg1 90.72(4) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.407(18) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.352(16) .
C2 C7 1.408(16) .
C2 C3 1.413(18) .
C3 C4 1.36(2) .
C3 H3 0.9300 .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.394(18) .
C5 H5 0.9300 .
C6 C7 1.391(15) .
C6 H6 0.9300 .
C7 N1 1.404(14) .
C8 O2 1.232(14) .
C8 N1 1.328(16) .
C8 C9 1.523(15) .
C9 N3 1.332(14) .
C9 C10 1.378(16) .
C10 N2 1.347(17) .
C10 H10 0.9300 .
C11 N2 1.324(17) .
C11 C12 1.374(19) .
C11 H11 0.9300 .
C12 N3 1.330(17) .
C12 H12 0.9300 .
N1 H1D 0.8600 .
N2 Hg1 2.447(11) .
Hg1 Br1 2.4549(14) .
Hg1 Br2 2.4716(15) .
Hg1 Br2 3.1123(13) 2_655
Br2 Hg1 3.1123(14) 2_655
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_4
O1 C2 C3 C4 -179.8(14) . .
C7 C2 C3 C4 -2(2) . .
C2 C3 C4 C5 3(2) . .
C3 C4 C5 C6 -4(2) . .
C4 C5 C6 C7 3(2) . .
C5 C6 C7 N1 177.6(12) . .
C5 C6 C7 C2 -1.8(18) . .
O1 C2 C7 C6 179.3(12) . .
C3 C2 C7 C6 1.1(18) . .
O1 C2 C7 N1 -0.2(16) . .
C3 C2 C7 N1 -178.3(12) . .
O2 C8 C9 N3 -172.6(13) . .
N1 C8 C9 N3 8.1(16) . .
O2 C8 C9 C10 8.7(19) . .
N1 C8 C9 C10 -170.5(11) . .
N3 C9 C10 N2 -2.0(19) . .
C8 C9 C10 N2 176.5(11) . .
N2 C11 C12 N3 1(2) . .
O2 C8 N1 C7 -3(2) . .
C9 C8 N1 C7 176.4(11) . .
C6 C7 N1 C8 -1(2) . .
C2 C7 N1 C8 178.5(12) . .
C12 C11 N2 C10 -4(2) . .
C12 C11 N2 Hg1 167.3(11) . .
C9 C10 N2 C11 3.9(19) . .
C9 C10 N2 Hg1 -166.9(9) . .
C11 C12 N3 C9 1(2) . .
C10 C9 N3 C12 -0.2(18) . .
C8 C9 N3 C12 -178.8(11) . .
C11 N2 Hg1 Br1 123.3(10) . .
C10 N2 Hg1 Br1 -66.0(10) . .
C11 N2 Hg1 Br2 -54.7(10) . .
C10 N2 Hg1 Br2 116.1(10) . .
C11 N2 Hg1 Br2 -143.6(10) . 2_655
C10 N2 Hg1 Br2 27.2(10) . 2_655
C7 C2 O1 C1 169.5(15) . .
C3 C2 O1 C1 -12(2) . .
N2 Hg1 Br2 Hg1 -87.0(3) . 2_655
Br1 Hg1 Br2 Hg1 97.70(12) . 2_655
Br2 Hg1 Br2 Hg1 0.0 2_655 2_655
