#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:37:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022305.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_7022305
loop_
_publ_author_name
'Basu Baul, Tushar S.'
'Kundu, Sajal'
'Mitra, Sivaprasad'
'Höpfl, Herbert'
'Tiekink, Edward R. T.'
'Linden, Anthony'
_publ_section_title
;
 The influence of counter ion and ligand methyl substitution on the
 solid-state structures and photophysical properties of mercury(II)
 complexes with (E)-N-(pyridin-2-ylmethylidene)arylamines.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1905
_journal_page_last               1920
_journal_paper_doi               10.1039/c2dt32283h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H20 Br4 Hg2 N4'
_chemical_formula_sum            'C24 H20 Br4 Hg2 N4'
_chemical_formula_weight         1085.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             22-Dec-2010
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.595(3)
_cell_angle_beta                 100.732(2)
_cell_angle_gamma                99.5612(19)
_cell_formula_units_Z            1
_cell_length_a                   8.03383(16)
_cell_length_b                   8.9441(2)
_cell_length_c                   10.0091(3)
_cell_measurement_reflns_used    12264
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      32.4787
_cell_measurement_theta_min      2.1868
_cell_volume                     658.57(3)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.34.40 (Agilent Technologies, 2010)'
_computing_data_collection
'CrysAlisPro, Version 1.171.34.40 (Agilent Technologies, 2010)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.34.40 (Agilent Technologies, 2010)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20442
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.694
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
CrysAlisPro, Version 1.171.34.40 (Agilent Technologies, 2010)
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         9.547
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+4.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4057
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c2dt32283h.txt
_cod_data_source_block           2
_cod_database_code               7022305
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 0.21087(3) 0.19905(2) 0.08756(2) 0.02574(7) Uani 1 1 d .
Br1 Br -0.10968(7) 0.14048(6) 0.11702(6) 0.02385(11) Uani 1 1 d .
Br2 Br 0.43891(8) 0.18419(7) 0.29057(6) 0.02811(12) Uani 1 1 d .
N1 N 0.2986(6) 0.2653(5) -0.1013(5) 0.0203(8) Uani 1 1 d .
N2 N 0.2094(6) 0.4868(5) 0.1171(5) 0.0202(8) Uani 1 1 d .
C1 C 0.2883(7) 0.4119(6) -0.1083(6) 0.0192(9) Uani 1 1 d .
C2 C 0.3254(7) 0.4612(7) -0.2204(6) 0.0232(10) Uani 1 1 d .
H2 H 0.3174 0.5654 -0.2224 0.028 Uiso 1 1 calc R
C3 C 0.3740(8) 0.3583(8) -0.3289(7) 0.0302(12) Uani 1 1 d .
H3 H 0.3967 0.3889 -0.4084 0.036 Uiso 1 1 calc R
C4 C 0.3896(8) 0.2079(7) -0.3206(7) 0.0267(11) Uani 1 1 d .
H4 H 0.4258 0.1354 -0.3929 0.032 Uiso 1 1 calc R
C5 C 0.3507(8) 0.1663(7) -0.2040(7) 0.0271(11) Uani 1 1 d .
H5 H 0.3617 0.0643 -0.1975 0.033 Uiso 1 1 calc R
C6 C 0.2421(7) 0.5250(6) 0.0104(6) 0.0215(9) Uani 1 1 d .
H6 H 0.2368 0.6291 0.0069 0.026 Uiso 1 1 calc R
C7 C 0.1726(6) 0.5987(6) 0.2337(6) 0.0191(9) Uani 1 1 d .
C8 C 0.1490(8) 0.7497(7) 0.2353(7) 0.0264(11) Uani 1 1 d .
H8 H 0.1535 0.7823 0.1533 0.032 Uiso 1 1 calc R
C9 C 0.1186(9) 0.8532(7) 0.3568(7) 0.0300(12) Uani 1 1 d .
H9 H 0.1033 0.9566 0.3580 0.036 Uiso 1 1 calc R
C10 C 0.1107(8) 0.8054(7) 0.4761(7) 0.0292(12) Uani 1 1 d .
H10 H 0.0872 0.8752 0.5581 0.035 Uiso 1 1 calc R
C11 C 0.1367(8) 0.6573(8) 0.4760(7) 0.0296(12) Uani 1 1 d .
H11 H 0.1349 0.6268 0.5593 0.035 Uiso 1 1 calc R
C12 C 0.1656(7) 0.5521(7) 0.3555(6) 0.0237(10) Uani 1 1 d .
H12 H 0.1805 0.4489 0.3553 0.028 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 24 0.0033 0.0016
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 20 0.0000 0.0000
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Br Br 4 -0.2901 2.4595
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Hg Hg 2 -2.3894 9.2266
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 4 0.0061 0.0033
; International Tables for Crystallography (1992).
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 Hg1 N2 70.44(15) .
N1 Hg1 Br2 118.84(11) .
N2 Hg1 Br2 109.66(11) .
N1 Hg1 Br1 126.56(11) .
N2 Hg1 Br1 91.40(10) .
Br2 Hg1 Br1 114.59(2) .
N1 Hg1 Br1 84.90(11) 2
N2 Hg1 Br1 146.02(11) 2
Br2 Hg1 Br1 102.542(19) 2
Br1 Hg1 Br1 84.768(17) 2
Hg1 Br1 Hg1 95.232(17) 2
C5 N1 C1 118.9(5) .
C5 N1 Hg1 124.4(4) .
C1 N1 Hg1 116.6(3) .
C6 N2 C7 121.3(5) .
C6 N2 Hg1 111.9(3) .
C7 N2 Hg1 126.8(3) .
N1 C1 C2 122.1(5) .
N1 C1 C6 118.8(5) .
C2 C1 C6 119.1(5) .
C3 C2 C1 119.3(5) .
C3 C2 H2 120.3 .
C1 C2 H2 120.3 .
C2 C3 C4 118.9(5) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
C5 C4 C3 118.6(5) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
N1 C5 C4 122.0(5) .
N1 C5 H5 119.0 .
C4 C5 H5 119.0 .
N2 C6 C1 121.7(5) .
N2 C6 H6 119.2 .
C1 C6 H6 119.2 .
C8 C7 C12 119.4(5) .
C8 C7 N2 124.3(5) .
C12 C7 N2 116.3(5) .
C7 C8 C9 120.0(5) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C10 C9 C8 120.0(6) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C11 C10 C9 120.2(6) .
C11 C10 H10 119.9 .
C9 C10 H10 119.9 .
C10 C11 C12 120.6(6) .
C10 C11 H11 119.7 .
C12 C11 H11 119.7 .
C11 C12 C7 119.7(5) .
C11 C12 H12 120.1 .
C7 C12 H12 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.327(4) .
Hg1 N2 2.507(4) .
Hg1 Br2 2.5203(6) .
Hg1 Br1 2.6299(6) .
Hg1 Br1 3.0140(6) 2
N1 C5 1.334(7) .
N1 C1 1.348(6) .
N2 C6 1.268(7) .
N2 C7 1.419(7) .
C1 C2 1.381(7) .
C1 C6 1.475(7) .
C2 C3 1.374(8) .
C2 H2 0.9500 .
C3 C4 1.395(9) .
C3 H3 0.9500 .
C4 C5 1.394(9) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.391(7) .
C7 C12 1.403(8) .
C8 C9 1.392(8) .
C8 H8 0.9500 .
C9 C10 1.387(9) .
C9 H9 0.9500 .
C10 C11 1.375(9) .
C10 H10 0.9500 .
C11 C12 1.387(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
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
N1 Hg1 Br1 Hg1 79.69(14) . 2
N2 Hg1 Br1 Hg1 146.18(11) . 2
Br2 Hg1 Br1 Hg1 -101.41(2) . 2
Br1 Hg1 Br1 Hg1 0.0 2 2
N2 Hg1 N1 C5 176.5(5) . .
Br2 Hg1 N1 C5 74.3(5) . .
Br1 Hg1 N1 C5 -106.9(5) . .
Br1 Hg1 N1 C5 -27.2(5) 2 .
N2 Hg1 N1 C1 -6.3(4) . .
Br2 Hg1 N1 C1 -108.5(4) . .
Br1 Hg1 N1 C1 70.4(4) . .
Br1 Hg1 N1 C1 150.0(4) 2 .
N1 Hg1 N2 C6 5.5(4) . .
Br2 Hg1 N2 C6 120.2(4) . .
Br1 Hg1 N2 C6 -123.1(4) . .
Br1 Hg1 N2 C6 -40.4(5) 2 .
N1 Hg1 N2 C7 -176.2(5) . .
Br2 Hg1 N2 C7 -61.6(4) . .
Br1 Hg1 N2 C7 55.2(4) . .
Br1 Hg1 N2 C7 137.9(3) 2 .
C5 N1 C1 C2 1.8(8) . .
Hg1 N1 C1 C2 -175.6(4) . .
C5 N1 C1 C6 -175.9(5) . .
Hg1 N1 C1 C6 6.7(6) . .
N1 C1 C2 C3 0.2(8) . .
C6 C1 C2 C3 177.9(5) . .
C1 C2 C3 C4 -1.9(9) . .
C2 C3 C4 C5 1.6(9) . .
C1 N1 C5 C4 -2.0(9) . .
Hg1 N1 C5 C4 175.1(4) . .
C3 C4 C5 N1 0.4(9) . .
C7 N2 C6 C1 177.2(5) . .
Hg1 N2 C6 C1 -4.4(7) . .
N1 C1 C6 N2 -1.2(8) . .
C2 C1 C6 N2 -178.9(5) . .
C6 N2 C7 C8 7.8(8) . .
Hg1 N2 C7 C8 -170.3(4) . .
C6 N2 C7 C12 -170.2(5) . .
Hg1 N2 C7 C12 11.6(7) . .
C12 C7 C8 C9 -0.0(9) . .
N2 C7 C8 C9 -178.0(5) . .
C7 C8 C9 C10 -0.5(10) . .
C8 C9 C10 C11 1.5(10) . .
C9 C10 C11 C12 -2.1(10) . .
C10 C11 C12 C7 1.6(9) . .
C8 C7 C12 C11 -0.5(8) . .
N2 C7 C12 C11 177.6(5) . .
