#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054328.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_7054328
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            'C16 H18 Hg N4 S4'
_chemical_formula_weight         595.17
_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                92.892(6)
_cell_angle_beta                 95.604(7)
_cell_angle_gamma                109.777(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4813(7)
_cell_length_b                   9.8800(7)
_cell_length_c                   11.0632(10)
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_cell_volume                     966.69(14)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.23
_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    8.400
_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            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0463
_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)+(0.0399P)²+1.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3054
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054220
_cod_data_source_file            c4nj00435c2.cif
_cod_data_source_block           2
_cod_original_cell_volume        966.69(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054328
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 0.44540(3) 0.43546(3) 0.76320(3) 0.06387(15) Uani 1 1 d .
N14 N 0.7337(5) 0.2686(5) 1.0024(4) 0.0357(12) Uani 1 1 d .
S13 S 0.4633(2) 0.2879(3) 0.9743(2) 0.0660(6) Uani 1 1 d .
S11 S 0.7068(2) 0.4368(2) 0.82776(19) 0.0652(6) Uani 1 1 d .
S43 S 0.4145(2) 0.5966(2) 0.5843(2) 0.0677(6) Uani 1 1 d .
S41 S 0.1803(2) 0.4622(2) 0.74133(17) 0.0553(5) Uani 1 1 d .
C12 C 0.6427(7) 0.3251(7) 0.9418(6) 0.0418(16) Uani 1 1 d .
C31 C 0.6848(9) 0.1767(8) 1.0996(6) 0.0522(18) Uani 1 1 d .
H31B H 0.5991 0.0936 1.0679 0.078 Uiso 1 1 calc R
H31A H 0.6574 0.2295 1.1629 0.078 Uiso 1 1 calc R
H31C H 0.7656 0.1462 1.1323 0.078 Uiso 1 1 calc R
C21 C 0.8872(7) 0.2919(7) 0.9746(7) 0.0469(17) Uani 1 1 d .
H21A H 0.9551 0.3188 1.0502 0.056 Uiso 1 1 calc R
H21B H 0.9168 0.3723 0.9245 0.056 Uiso 1 1 calc R
C22 C 0.9067(7) 0.1621(7) 0.9093(5) 0.0361(14) Uani 1 1 d .
C27 C 1.0494(7) 0.1632(8) 0.8984(6) 0.0451(17) Uani 1 1 d .
H27 H 1.1327 0.2418 0.9322 0.054 Uiso 1 1 calc R
C26 C 1.0689(10) 0.0494(10) 0.8381(7) 0.063(2) Uani 1 1 d .
H26 H 1.1673 0.0554 0.8292 0.076 Uiso 1 1 calc R
N25 N 0.9582(8) -0.0700(7) 0.7907(6) 0.0633(18) Uani 1 1 d .
C24 C 0.8191(9) -0.0735(9) 0.8028(6) 0.058(2) Uani 1 1 d .
H23 H 0.7385 -0.1559 0.7715 0.070 Uiso 1 1 calc R
C23 C 0.7875(7) 0.0411(7) 0.8605(6) 0.0441(16) Uani 1 1 d .
H24 H 0.6884 0.0355 0.8657 0.053 Uiso 1 1 calc R
C42 C 0.2436(7) 0.5788(6) 0.6324(6) 0.0391(15) Uani 1 1 d .
N44 N 0.1591(5) 0.6507(5) 0.5832(4) 0.0344(11) Uani 1 1 d .
C51 C 0.0147(7) 0.6437(7) 0.6253(6) 0.0464(17) Uani 1 1 d .
H51A H -0.0133 0.5701 0.6808 0.070 Uiso 1 1 calc R
H52A H -0.0620 0.6211 0.5566 0.070 Uiso 1 1 calc R
H53A H 0.0251 0.7353 0.6660 0.070 Uiso 1 1 calc R
C61 C 0.2056(8) 0.7473(7) 0.4881(5) 0.0441(16) Uani 1 1 d .
H61B H 0.1201 0.7313 0.4265 0.053 Uiso 1 1 calc R
H61A H 0.2836 0.7249 0.4494 0.053 Uiso 1 1 calc R
C62 C 0.2649(7) 0.9036(7) 0.5374(5) 0.0350(14) Uani 1 1 d .
C63 C 0.1943(7) 0.9982(7) 0.5014(6) 0.0460(16) Uani 1 1 d .
H63 H 0.1101 0.9674 0.4428 0.055 Uiso 1 1 calc R
C64 C 0.2487(8) 1.1383(8) 0.5525(7) 0.0542(19) Uani 1 1 d .
H64 H 0.1987 1.2003 0.5277 0.065 Uiso 1 1 calc R
N65 N 0.3689(6) 1.1896(5) 0.6353(5) 0.0427(13) Uani 1 1 d .
C66 C 0.4383(7) 1.0981(7) 0.6682(6) 0.0428(16) Uani 1 1 d .
H66 H 0.5235 1.1321 0.7257 0.051 Uiso 1 1 calc R
C67 C 0.3907(7) 0.9568(7) 0.6219(6) 0.0431(16) Uani 1 1 d .
H67 H 0.4433 0.8971 0.6476 0.052 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'
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 N65 92.81(13) . 1_545
S11 Hg1 S41 167.93(7) . .
N65 Hg1 S41 97.27(13) 1_545 .
S11 Hg1 S43 116.88(6) . .
N65 Hg1 S43 98.48(13) 1_545 .
S41 Hg1 S43 68.20(6) . .
S11 Hg1 S13 67.11(6) . .
N65 Hg1 S13 87.91(13) 1_545 .
S41 Hg1 S13 106.54(6) . .
S43 Hg1 S13 172.10(6) . .
C12 N14 C31 121.5(6) . .
C12 N14 C21 122.6(6) . .
C31 N14 C21 115.8(5) . .
C12 S13 Hg1 81.4(2) . .
C12 S11 Hg1 91.1(2) . .
C42 S43 Hg1 85.5(2) . .
C42 S41 Hg1 87.0(2) . .
N14 C12 S13 120.3(5) . .
N14 C12 S11 120.0(5) . .
S13 C12 S11 119.7(4) . .
N14 C31 H31B 109.5 . .
N14 C31 H31A 109.5 . .
H31B C31 H31A 109.5 . .
N14 C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
N14 C21 C22 114.3(5) . .
N14 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
N14 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C27 C22 C23 117.7(6) . .
C27 C22 C21 118.9(6) . .
C23 C22 C21 123.4(6) . .
C26 C27 C22 119.7(7) . .
C26 C27 H27 120.2 . .
C22 C27 H27 120.2 . .
N25 C26 C27 125.0(7) . .
N25 C26 H26 117.5 . .
C27 C26 H26 117.5 . .
C26 N25 C24 115.9(6) . .
N25 C24 C23 123.2(7) . .
N25 C24 H23 118.4 . .
C23 C24 H23 118.4 . .
C22 C23 C24 118.5(6) . .
C22 C23 H24 120.7 . .
C24 C23 H24 120.7 . .
N44 C42 S43 120.5(5) . .
N44 C42 S41 120.8(5) . .
S43 C42 S41 118.7(4) . .
C42 N44 C61 122.8(5) . .
C42 N44 C51 122.4(6) . .
C61 N44 C51 114.7(5) . .
N44 C51 H51A 109.5 . .
N44 C51 H52A 109.5 . .
H51A C51 H52A 109.5 . .
N44 C51 H53A 109.5 . .
H51A C51 H53A 109.5 . .
H52A C51 H53A 109.5 . .
N44 C61 C62 112.1(5) . .
N44 C61 H61B 109.2 . .
C62 C61 H61B 109.2 . .
N44 C61 H61A 109.2 . .
C62 C61 H61A 109.2 . .
H61B C61 H61A 107.9 . .
C67 C62 C63 117.3(6) . .
C67 C62 C61 121.1(6) . .
C63 C62 C61 121.6(6) . .
C64 C63 C62 119.6(6) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
N65 C64 C63 123.3(6) . .
N65 C64 H64 118.3 . .
C63 C64 H64 118.3 . .
C64 N65 C66 116.7(6) . .
C64 N65 Hg1 124.2(4) . 1_565
C66 N65 Hg1 118.1(4) . 1_565
N65 C66 C67 123.4(6) . .
N65 C66 H66 118.3 . .
C67 C66 H66 118.3 . .
C66 C67 C62 119.6(6) . .
C66 C67 H67 120.2 . .
C62 C67 H67 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S11 2.507(2) .
Hg1 N65 2.586(5) 1_545
Hg1 S41 2.605(2) .
Hg1 S43 2.657(2) .
Hg1 S13 2.836(2) .
N14 C12 1.325(8) .
N14 C31 1.452(8) .
N14 C21 1.461(7) .
S13 C12 1.693(7) .
S11 C12 1.736(7) .
S43 C42 1.710(7) .
S41 C42 1.719(7) .
C31 H31B 0.9600 .
C31 H31A 0.9600 .
C31 H31C 0.9600 .
C21 C22 1.514(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.366(8) .
C22 C23 1.378(9) .
C27 C26 1.353(10) .
C27 H27 0.9300 .
C26 N25 1.327(10) .
C26 H26 0.9300 .
N25 C24 1.328(9) .
C24 C23 1.405(10) .
C24 H23 0.9300 .
C23 H24 0.9300 .
C42 N44 1.334(7) .
N44 C61 1.456(8) .
N44 C51 1.469(7) .
C51 H51A 0.9600 .
C51 H52A 0.9600 .
C51 H53A 0.9600 .
C61 C62 1.506(9) .
C61 H61B 0.9700 .
C61 H61A 0.9700 .
C62 C67 1.372(8) .
C62 C63 1.374(9) .
C63 C64 1.372(9) .
C63 H63 0.9300 .
C64 N65 1.324(8) .
C64 H64 0.9300 .
N65 C66 1.331(8) .
N65 Hg1 2.586(5) 1_565
C66 C67 1.369(9) .
C66 H66 0.9300 .
C67 H67 0.9300 .
