#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:37:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022310.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_7022310
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         'C26 H24 Cl4 Hg2 N4'
_chemical_formula_sum            'C26 H24 Cl4 Hg2 N4'
_chemical_formula_weight         935.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.653(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5731(19)
_cell_length_b                   15.346(4)
_cell_length_c                   12.503(3)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.65
_cell_volume                     1440.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    11.041
_exptl_absorpt_correction_T_max  0.1545
_exptl_absorpt_correction_T_min  0.1172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.718
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+1.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1885
_reflns_number_total             2528
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt32283h.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1440.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7022310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Hg1 Hg 0.68283(4) 0.05924(2) 0.60594(3) 0.05642(15) Uani 1 1 d .
Cl1 Cl 0.5653(3) 0.09482(14) 0.42137(18) 0.0654(6) Uani 1 1 d .
Cl2 Cl 0.9087(3) -0.02893(16) 0.6976(3) 0.1043(11) Uani 1 1 d .
N1 N 0.4907(8) 0.1202(4) 0.7190(5) 0.0440(16) Uani 1 1 d .
N2 N 0.7762(8) 0.2115(4) 0.6533(5) 0.0461(16) Uani 1 1 d .
C1 C 0.5212(10) 0.2041(5) 0.7487(6) 0.0450(19) Uani 1 1 d .
C2 C 0.4097(10) 0.2485(5) 0.8072(6) 0.049(2) Uani 1 1 d .
H2 H 0.4315 0.3068 0.8246 0.059 Uiso 1 1 calc R
C3 C 0.2650(11) 0.2067(6) 0.8405(7) 0.056(2) Uani 1 1 d .
H3 H 0.1878 0.2357 0.8802 0.067 Uiso 1 1 calc R
C4 C 0.2395(11) 0.1199(5) 0.8123(7) 0.056(2) Uani 1 1 d .
H4 H 0.1468 0.0884 0.8356 0.067 Uiso 1 1 calc R
C5 C 0.3530(11) 0.0808(5) 0.7494(7) 0.051(2) Uani 1 1 d .
H5 H 0.3303 0.0235 0.7274 0.061 Uiso 1 1 calc R
C6 C 0.6765(10) 0.2480(5) 0.7125(6) 0.046(2) Uani 1 1 d .
H6 H 0.7016 0.3051 0.7345 0.055 Uiso 1 1 calc R
C7 C 0.9213(10) 0.2559(5) 0.6167(6) 0.0419(19) Uani 1 1 d .
C8 C 0.9448(12) 0.3453(6) 0.6181(7) 0.060(2) Uani 1 1 d .
H8 H 0.8629 0.3810 0.6460 0.072 Uiso 1 1 calc R
C9 C 1.0895(14) 0.3817(6) 0.5782(8) 0.076(3) Uani 1 1 d .
H9 H 1.1037 0.4419 0.5803 0.091 Uiso 1 1 calc R
C10 C 1.2135(12) 0.3313(7) 0.5353(7) 0.064(2) Uani 1 1 d .
C11 C 1.1910(11) 0.2429(6) 0.5323(6) 0.057(2) Uani 1 1 d .
H11 H 1.2731 0.2078 0.5036 0.069 Uiso 1 1 calc R
C12 C 1.0468(11) 0.2056(5) 0.5716(7) 0.055(2) Uani 1 1 d .
H12 H 1.0326 0.1454 0.5679 0.066 Uiso 1 1 calc R
C13 C 1.3664(12) 0.3754(8) 0.4898(8) 0.097(4) Uani 1 1 d .
H13A H 1.4568 0.3913 0.5478 0.146 Uiso 1 1 calc R
H13B H 1.3236 0.4268 0.4509 0.146 Uiso 1 1 calc R
H13C H 1.4157 0.3361 0.4419 0.146 Uiso 1 1 calc R
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'
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
N1 Hg1 Cl2 113.76(17)
N1 Hg1 Cl1 107.73(16)
Cl2 Hg1 Cl1 138.07(11)
N1 Hg1 N2 70.3(2)
Cl2 Hg1 N2 104.98(15)
Cl1 Hg1 N2 94.10(15)
C5 N1 C1 118.4(7)
C5 N1 Hg1 124.9(5)
C1 N1 Hg1 116.5(5)
C6 N2 C7 121.8(6)
C6 N2 Hg1 112.6(5)
C7 N2 Hg1 125.6(5)
N1 C1 C2 121.6(7)
N1 C1 C6 117.7(7)
C2 C1 C6 120.6(7)
C1 C2 C3 120.1(8)
C1 C2 H2 120.0
C3 C2 H2 120.0
C2 C3 C4 117.4(8)
C2 C3 H3 121.3
C4 C3 H3 121.3
C5 C4 C3 119.2(8)
C5 C4 H4 120.4
C3 C4 H4 120.4
N1 C5 C4 123.2(7)
N1 C5 H5 118.4
C4 C5 H5 118.4
N2 C6 C1 122.8(7)
N2 C6 H6 118.6
C1 C6 H6 118.6
C8 C7 C12 117.3(7)
C8 C7 N2 125.2(7)
C12 C7 N2 117.4(7)
C9 C8 C7 120.2(8)
C9 C8 H8 119.9
C7 C8 H8 119.9
C10 C9 C8 121.9(9)
C10 C9 H9 119.0
C8 C9 H9 119.0
C11 C10 C9 118.5(8)
C11 C10 C13 122.1(9)
C9 C10 C13 119.4(9)
C10 C11 C12 120.2(8)
C10 C11 H11 119.9
C12 C11 H11 119.9
C11 C12 C7 121.8(8)
C11 C12 H12 119.1
C7 C12 H12 119.1
C10 C13 H13A 109.5
C10 C13 H13B 109.5
H13A C13 H13B 109.5
C10 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg1 N1 2.354(6)
Hg1 Cl2 2.355(3)
Hg1 Cl1 2.423(2)
Hg1 N2 2.490(6)
N1 C5 1.305(9)
N1 C1 1.352(9)
N2 C6 1.258(9)
N2 C7 1.420(9)
C1 C2 1.370(10)
C1 C6 1.477(10)
C2 C3 1.380(10)
C2 H2 0.9300
C3 C4 1.385(11)
C3 H3 0.9300
C4 C5 1.378(10)
C4 H4 0.9300
C5 H5 0.9300
C6 H6 0.9300
C7 C8 1.383(10)
C7 C12 1.401(10)
C8 C9 1.381(11)
C8 H8 0.9300
C9 C10 1.378(12)
C9 H9 0.9300
C10 C11 1.368(12)
C10 C13 1.515(11)
C11 C12 1.380(11)
C11 H11 0.9300
C12 H12 0.9300
C13 H13A 0.9600
C13 H13B 0.9600
C13 H13C 0.9600
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
Cl2 Hg1 N1 C5 -83.8(6)
Cl1 Hg1 N1 C5 90.0(6)
N2 Hg1 N1 C5 178.1(7)
Cl2 Hg1 N1 C1 100.3(5)
Cl1 Hg1 N1 C1 -85.9(5)
N2 Hg1 N1 C1 2.2(5)
N1 Hg1 N2 C6 -1.0(5)
Cl2 Hg1 N2 C6 -111.3(5)
Cl1 Hg1 N2 C6 106.4(5)
N1 Hg1 N2 C7 -179.1(6)
Cl2 Hg1 N2 C7 70.6(6)
Cl1 Hg1 N2 C7 -71.7(6)
C5 N1 C1 C2 -1.4(11)
Hg1 N1 C1 C2 174.8(6)
C5 N1 C1 C6 -179.3(7)
Hg1 N1 C1 C6 -3.1(8)
N1 C1 C2 C3 2.2(12)
C6 C1 C2 C3 180.0(7)
C1 C2 C3 C4 0.0(12)
C2 C3 C4 C5 -2.8(13)
C1 N1 C5 C4 -1.6(12)
Hg1 N1 C5 C4 -177.4(6)
C3 C4 C5 N1 3.7(13)
C7 N2 C6 C1 177.9(7)
Hg1 N2 C6 C1 -0.3(9)
N1 C1 C6 N2 2.3(11)
C2 C1 C6 N2 -175.6(7)
C6 N2 C7 C8 -16.4(12)
Hg1 N2 C7 C8 161.6(6)
C6 N2 C7 C12 166.4(7)
Hg1 N2 C7 C12 -15.6(9)
C12 C7 C8 C9 -1.4(12)
N2 C7 C8 C9 -178.6(8)
C7 C8 C9 C10 0.5(14)
C8 C9 C10 C11 0.2(14)
C8 C9 C10 C13 178.2(9)
C9 C10 C11 C12 0.0(13)
C13 C10 C11 C12 -178.0(8)
C10 C11 C12 C7 -0.9(13)
C8 C7 C12 C11 1.6(12)
N2 C7 C12 C11 179.0(7)
