#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209137.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_7209137
loop_
_publ_author_name
'Mirzaei, M.'
'Eshtiagh-Hosseini, H.'
'Mohammadi Abadeh, M.'
'Chahkandi, M.'
'Frontera, A.'
'Hassanpoor, A.'
_publ_section_title
;
 Influence of accompanying anions on supramolecular assembly and
 coordination geometry in HgII complexes with 8-aminoquinoline:
 experimental and theoretical studies
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1404
_journal_paper_doi               10.1039/c2ce26658j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C9 H8 Br2 Hg N2'
_chemical_formula_sum            'C9 H8 Br2 Hg N2'
_chemical_formula_weight         504.58
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.6490(10)
_cell_angle_beta                 69.6310(10)
_cell_angle_gamma                73.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6554(4)
_cell_length_b                   8.3794(4)
_cell_length_c                   9.4395(4)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     541.97(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       '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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6008
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    21.532
_exptl_absorpt_correction_T_max  0.4356
_exptl_absorpt_correction_T_min  0.1614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0238
_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)+(0.0282P)²+1.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                2435
_reflns_number_total             2592
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2ce26658j.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7209137
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
Hg1 Hg -0.11995(2) -0.25504(2) 0.100744(18) 0.01846(7) Uani 1 1 d .
Br1 Br -0.20691(6) 0.00406(5) -0.07436(5) 0.01703(10) Uani 1 1 d .
Br2 Br 0.17839(6) -0.47562(5) 0.10738(5) 0.01756(10) Uani 1 1 d .
N1 N -0.2529(5) -0.1987(5) 0.3585(4) 0.0148(7) Uani 1 1 d .
N2 N -0.4381(6) -0.3078(5) 0.2025(5) 0.0199(8) Uani 1 1 d .
H1N H -0.5056 -0.2130 0.1655 0.024 Uiso 1 1 d R
H2N H -0.4283 -0.3784 0.1382 0.024 Uiso 1 1 d R
C1 C -0.1624(6) -0.1451(6) 0.4301(5) 0.0178(9) Uani 1 1 d .
H1A H -0.0433 -0.1172 0.3730 0.021 Uiso 1 1 calc R
C2 C -0.2343(7) -0.1275(6) 0.5867(6) 0.0216(9) Uani 1 1 d .
H2A H -0.1638 -0.0902 0.6339 0.026 Uiso 1 1 calc R
C3 C -0.4052(7) -0.1646(6) 0.6692(5) 0.0199(9) Uani 1 1 d .
H3A H -0.4570 -0.1510 0.7744 0.024 Uiso 1 1 calc R
C4 C -0.5069(6) -0.2241(5) 0.5974(5) 0.0161(8) Uani 1 1 d .
C5 C -0.6846(7) -0.2676(6) 0.6772(6) 0.0228(10) Uani 1 1 d .
H5A H -0.7416 -0.2561 0.7827 0.027 Uiso 1 1 calc R
C6 C -0.7742(7) -0.3262(6) 0.6021(6) 0.0234(10) Uani 1 1 d .
H6A H -0.8919 -0.3577 0.6565 0.028 Uiso 1 1 calc R
C7 C -0.6932(6) -0.3404(6) 0.4445(6) 0.0192(9) Uani 1 1 d .
H7A H -0.7575 -0.3813 0.3944 0.023 Uiso 1 1 calc R
C8 C -0.5227(6) -0.2958(5) 0.3624(5) 0.0157(8) Uani 1 1 d .
C9 C -0.4246(6) -0.2386(5) 0.4398(5) 0.0124(8) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.01567(10) 0.02191(10) 0.01034(10) -0.00031(6) -0.00098(7) 0.00244(7)
Br1 0.0165(2) 0.0194(2) 0.0157(2) 0.00194(16) -0.00779(17) -0.00420(16)
Br2 0.0157(2) 0.0172(2) 0.0171(2) -0.00300(16) -0.00466(17) 0.00068(16)
N1 0.0128(17) 0.0155(17) 0.0124(17) -0.0004(14) -0.0023(14) -0.0003(14)
N2 0.021(2) 0.0213(19) 0.018(2) -0.0046(16) -0.0084(16) -0.0011(16)
C1 0.013(2) 0.018(2) 0.020(2) -0.0026(17) -0.0053(18) -0.0003(16)
C2 0.027(2) 0.020(2) 0.019(2) -0.0036(18) -0.012(2) -0.0008(19)
C3 0.026(2) 0.018(2) 0.013(2) -0.0031(17) -0.0095(19) 0.0047(18)
C4 0.017(2) 0.0136(19) 0.009(2) 0.0012(15) -0.0006(17) 0.0025(16)
C5 0.020(2) 0.021(2) 0.017(2) -0.0015(18) 0.0014(19) 0.0026(18)
C6 0.014(2) 0.019(2) 0.029(3) 0.0036(19) -0.003(2) -0.0008(18)
C7 0.013(2) 0.017(2) 0.027(2) 0.0014(18) -0.0072(19) -0.0031(17)
C8 0.016(2) 0.0153(19) 0.016(2) -0.0015(16) -0.0074(17) 0.0002(16)
C9 0.0114(18) 0.0108(18) 0.0109(19) 0.0023(15) -0.0048(16) 0.0031(15)
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'
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'
N N 0.0061 0.0033 '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
N1 Hg1 N2 70.82(13)
N1 Hg1 Br2 101.48(9)
N2 Hg1 Br2 123.46(10)
N1 Hg1 Br1 110.51(9)
N2 Hg1 Br1 95.41(10)
Br2 Hg1 Br1 136.264(16)
C1 N1 C9 118.8(4)
C1 N1 Hg1 123.5(3)
C9 N1 Hg1 117.4(3)
C8 N2 Hg1 113.6(3)
C8 N2 H1N 100.4
Hg1 N2 H1N 100.7
C8 N2 H2N 136.0
Hg1 N2 H2N 99.8
H1N N2 H2N 100.7
N1 C1 C2 123.2(4)
N1 C1 H1A 118.4
C2 C1 H1A 118.4
C3 C2 C1 119.1(4)
C3 C2 H2A 120.4
C1 C2 H2A 120.4
C2 C3 C4 119.7(4)
C2 C3 H3A 120.1
C4 C3 H3A 120.1
C9 C4 C5 119.7(4)
C9 C4 C3 117.6(4)
C5 C4 C3 122.7(4)
C6 C5 C4 119.9(4)
C6 C5 H5A 120.1
C4 C5 H5A 120.1
C5 C6 C7 120.7(5)
C5 C6 H6A 119.6
C7 C6 H6A 119.6
C8 C7 C6 121.0(4)
C8 C7 H7A 119.5
C6 C7 H7A 119.5
C7 C8 C9 119.0(4)
C7 C8 N2 122.2(4)
C9 C8 N2 118.7(4)
N1 C9 C4 121.6(4)
N1 C9 C8 118.8(4)
C4 C9 C8 119.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg1 N1 2.375(4)
Hg1 N2 2.419(4)
Hg1 Br2 2.5193(5)
Hg1 Br1 2.5377(5)
N1 C1 1.325(6)
N1 C9 1.367(6)
N2 C8 1.433(6)
N2 H1N 0.9000
N2 H2N 0.8999
C1 C2 1.409(7)
C1 H1A 0.9500
C2 C3 1.355(7)
C2 H2A 0.9500
C3 C4 1.424(7)
C3 H3A 0.9500
C4 C9 1.415(6)
C4 C5 1.416(7)
C5 C6 1.371(8)
C5 H5A 0.9500
C6 C7 1.414(7)
C6 H6A 0.9500
C7 C8 1.377(6)
C7 H7A 0.9500
C8 C9 1.431(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H1N Br1 2_455 0.900 2.690 3.544(2) 159
N2 H2N Br2 2_545 0.900 2.694 3.441(2) 141
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
N2 Hg1 N1 C1 -179.3(4)
Br2 Hg1 N1 C1 59.0(3)
Br1 Hg1 N1 C1 -90.7(3)
N2 Hg1 N1 C9 6.8(3)
Br2 Hg1 N1 C9 -114.9(3)
Br1 Hg1 N1 C9 95.5(3)
N1 Hg1 N2 C8 -6.7(3)
Br2 Hg1 N2 C8 84.6(3)
Br1 Hg1 N2 C8 -116.6(3)
C9 N1 C1 C2 0.2(7)
Hg1 N1 C1 C2 -173.6(3)
N1 C1 C2 C3 -0.9(7)
C1 C2 C3 C4 1.5(7)
C2 C3 C4 C9 -1.3(6)
C2 C3 C4 C5 179.0(4)
C9 C4 C5 C6 1.2(7)
C3 C4 C5 C6 -179.1(4)
C4 C5 C6 C7 -1.4(7)
C5 C6 C7 C8 0.0(7)
C6 C7 C8 C9 1.6(7)
C6 C7 C8 N2 -179.6(4)
Hg1 N2 C8 C7 -172.3(3)
Hg1 N2 C8 C9 6.5(5)
C1 N1 C9 C4 -0.1(6)
Hg1 N1 C9 C4 174.1(3)
C1 N1 C9 C8 179.8(4)
Hg1 N1 C9 C8 -6.0(5)
C5 C4 C9 N1 -179.7(4)
C3 C4 C9 N1 0.6(6)
C5 C4 C9 C8 0.5(6)
C3 C4 C9 C8 -179.2(4)
C7 C8 C9 N1 178.3(4)
N2 C8 C9 N1 -0.5(6)
C7 C8 C9 C4 -1.9(6)
N2 C8 C9 C4 179.3(4)
