#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054329.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_7054329
loop_
_publ_author_name
'Singh, Vikram'
'Kumar, Vinod'
'Gupta, Ajit N.'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Effect of pyridyl substituents leading to the formation of green
 luminescent mercury(ii) coordination polymers, zinc(ii) dimers and a
 monomer
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3737
_journal_paper_doi               10.1039/C4NJ00435C
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C24 H22 Hg N4 O2 S4'
_chemical_formula_weight         727.29
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.053(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.103(2)
_cell_length_b                   6.2441(15)
_cell_length_c                   18.0358(15)
_cell_measurement_reflns_used    5567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.97
_cell_volume                     2595.3(7)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5567
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0421
_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)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2108
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054221
_cod_data_source_file            c4nj00435c2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7054329
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
Hg1 Hg 0.7500 0.7500 0.0000 0.06868(17) Uani 1 2 d S
S11 S 0.65162(6) 0.81771(19) -0.05935(7) 0.0373(3) Uani 1 1 d .
S13 S 0.69671(6) 0.3713(2) -0.05603(7) 0.0406(3) Uani 1 1 d .
C12 C 0.64815(19) 0.5543(7) -0.0898(2) 0.0266(10) Uani 1 1 d .
N14 N 0.60618(15) 0.5022(6) -0.14187(17) 0.0267(8) Uani 1 1 d .
C21 C 0.5633(2) 0.6561(8) -0.1721(2) 0.0340(11) Uani 1 1 d .
H21A H 0.5511 0.6161 -0.2228 0.041 Uiso 1 1 calc R
H21B H 0.5811 0.7966 -0.1734 0.041 Uiso 1 1 calc R
C22 C 0.5114(2) 0.6676(9) -0.1279(2) 0.0389(12) Uani 1 1 d .
O23 O 0.47953(17) 0.4866(7) -0.1241(2) 0.0594(11) Uani 1 1 d .
C24 C 0.4365(3) 0.5340(15) -0.0788(3) 0.076(2) Uani 1 1 d .
H24 H 0.4085 0.4369 -0.0658 0.091 Uiso 1 1 calc R
C25 C 0.4395(3) 0.7324(13) -0.0559(4) 0.078(2) Uani 1 1 d .
H25 H 0.4148 0.8011 -0.0252 0.093 Uiso 1 1 calc R
C26 C 0.4886(3) 0.8214(11) -0.0880(3) 0.0637(17) Uani 1 1 d .
H26 H 0.5023 0.9609 -0.0821 0.076 Uiso 1 1 calc R
C61 C 0.6054(2) 0.2949(7) -0.1777(2) 0.0347(12) Uani 1 1 d .
H61B H 0.5656 0.2583 -0.1935 0.042 Uiso 1 1 calc R
H61A H 0.6197 0.1882 -0.1418 0.042 Uiso 1 1 calc R
C63 C 0.6375(3) 0.1102(9) -0.2917(3) 0.0488(14) Uani 1 1 d .
H63 H 0.6124 -0.0022 -0.2832 0.059 Uiso 1 1 calc R
C62 C 0.6417(2) 0.2864(7) -0.2445(2) 0.0334(11) Uani 1 1 d .
C34 C 0.6796(2) 0.4468(9) -0.2605(2) 0.0423(13) Uani 1 1 d .
H34 H 0.6841 0.5662 -0.2298 0.051 Uiso 1 1 calc R
C66 C 0.7110(2) 0.4286(9) -0.3225(3) 0.0491(14) Uani 1 1 d .
H66 H 0.7359 0.5397 -0.3332 0.059 Uiso 1 1 calc R
N65 N 0.7074(2) 0.2612(7) -0.3677(2) 0.0529(13) Uani 1 1 d .
C64 C 0.6715(3) 0.1062(10) -0.3515(3) 0.0581(17) Uani 1 1 d .
H64 H 0.6690 -0.0131 -0.3824 0.070 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
S11 Hg1 S11 180.00(6) 7_665 .
S11 Hg1 N65 90.35(12) 7_665 4_654
S11 Hg1 N65 89.65(12) . 4_654
S11 Hg1 N65 89.65(12) 7_665 6_566
S11 Hg1 N65 90.35(12) . 6_566
N65 Hg1 N65 180.0(3) 4_654 6_566
S11 Hg1 S13 67.95(4) 7_665 7_665
S11 Hg1 S13 112.05(4) . 7_665
N65 Hg1 S13 96.92(10) 4_654 7_665
N65 Hg1 S13 83.08(10) 6_566 7_665
S11 Hg1 S13 112.05(4) 7_665 .
S11 Hg1 S13 67.95(4) . .
N65 Hg1 S13 83.08(10) 4_654 .
N65 Hg1 S13 96.92(10) 6_566 .
S13 Hg1 S13 180.00(6) 7_665 .
C12 S11 Hg1 89.75(15) . .
C12 S13 Hg1 79.83(15) . .
N14 C12 S13 121.2(3) . .
N14 C12 S11 117.9(3) . .
S13 C12 S11 120.9(2) . .
C12 N14 C61 121.0(4) . .
C12 N14 C21 122.7(4) . .
C61 N14 C21 115.8(3) . .
N14 C21 C22 112.5(4) . .
N14 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N14 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C26 C22 O23 109.8(5) . .
C26 C22 C21 133.5(6) . .
O23 C22 C21 116.6(5) . .
C22 O23 C24 105.7(5) . .
C25 C24 O23 111.8(7) . .
C25 C24 H24 124.1 . .
O23 C24 H24 124.1 . .
C24 C25 C26 105.6(6) . .
C24 C25 H25 127.2 . .
C26 C25 H25 127.2 . .
C22 C26 C25 107.1(6) . .
C22 C26 H26 126.4 . .
C25 C26 H26 126.4 . .
N14 C61 C62 113.3(4) . .
N14 C61 H61B 108.9 . .
C62 C61 H61B 108.9 . .
N14 C61 H61A 108.9 . .
C62 C61 H61A 108.9 . .
H61B C61 H61A 107.7 . .
C64 C63 C62 118.3(5) . .
C64 C63 H63 120.8 . .
C62 C63 H63 120.8 . .
C34 C62 C63 117.8(5) . .
C34 C62 C61 122.5(4) . .
C63 C62 C61 119.7(4) . .
C62 C34 C66 119.3(5) . .
C62 C34 H34 120.4 . .
C66 C34 H34 120.4 . .
N65 C66 C34 123.4(5) . .
N65 C66 H66 118.3 . .
C34 C66 H66 118.3 . .
C64 N65 C66 117.1(5) . .
C64 N65 Hg1 117.4(3) . 4_644
C66 N65 Hg1 124.4(4) . 4_644
N65 C64 C63 124.2(5) . .
N65 C64 H64 117.9 . .
C63 C64 H64 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S11 2.4792(13) 7_665
Hg1 S11 2.4792(13) .
Hg1 N65 2.646(4) 4_654
Hg1 N65 2.646(4) 6_566
Hg1 S13 2.8202(14) 7_665
Hg1 S13 2.8202(14) .
S11 C12 1.734(4) .
S13 C12 1.685(4) .
C12 N14 1.341(5) .
N14 C61 1.446(5) .
N14 C21 1.458(5) .
C21 C22 1.488(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C26 1.331(8) .
C22 O23 1.353(6) .
O23 C24 1.363(7) .
C24 C25 1.306(9) .
C24 H24 0.9300 .
C25 C26 1.422(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C61 C62 1.517(7) .
C61 H61B 0.9700 .
C61 H61A 0.9700 .
C63 C64 1.378(7) .
C63 C62 1.391(7) .
C63 H63 0.9300 .
C62 C34 1.374(6) .
C34 C66 1.380(6) .
C34 H34 0.9300 .
C66 N65 1.324(6) .
C66 H66 0.9300 .
N65 C64 1.320(7) .
N65 Hg1 2.646(4) 4_644
C64 H64 0.9300 .
