#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054327.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_7054327
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            'C30 H26 Hg N4 O4 S4'
_chemical_formula_weight         835.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.948(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3826(5)
_cell_length_b                   23.7917(6)
_cell_length_c                   11.3950(4)
_cell_measurement_reflns_used    22490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.88
_cell_volume                     3048.34(19)
_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_publication_material  'SHELXL-97, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22490
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.88
_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    5.367
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0633
_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)+(0.0573P)²+1.7080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                3931
_reflns_number_total             6757
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054219
_cod_data_source_file            c4nj00435c2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.20189(4) 0.051448(14) 0.10540(4) 0.06546(19) Uani 1 1 d .
N14 N 0.3203(6) -0.0827(3) -0.1017(5) 0.0376(16) Uani 1 1 d .
S11 S 0.13817(19) -0.01625(8) -0.07910(19) 0.0440(5) Uani 1 1 d .
S13 S 0.3568(2) -0.02329(10) 0.0995(2) 0.0523(6) Uani 1 1 d .
C12 C 0.2760(7) -0.0449(3) -0.0351(7) 0.0355(18) Uani 1 1 d .
C21 C 0.2566(8) -0.0977(3) -0.2189(7) 0.044(2) Uani 1 1 d .
H21A H 0.1727 -0.1020 -0.2140 0.052 Uiso 1 1 calc R
H21B H 0.2858 -0.1336 -0.2426 0.052 Uiso 1 1 calc R
C22 C 0.2704(6) -0.0543(2) -0.3130(5) 0.048(2) Uani 1 1 d G
C23 C 0.1800(6) -0.0481(3) -0.4092(7) 0.126(7) Uani 1 1 d G
H23 H 0.1098 -0.0684 -0.4121 0.151 Uiso 1 1 calc R
C24 C 0.1946(9) -0.0116(4) -0.5011(6) 0.159(8) Uani 1 1 d G
H24 H 0.1341 -0.0075 -0.5655 0.191 Uiso 1 1 calc R
C25 C 0.2996(10) 0.0187(3) -0.4968(6) 0.121(5) Uani 1 1 d G
H25 H 0.3094 0.0431 -0.5583 0.146 Uiso 1 1 calc R
N26 N 0.3900(7) 0.0125(3) -0.4005(8) 0.109(4) Uani 1 1 d G
C27 C 0.3754(5) -0.0240(3) -0.3087(6) 0.079(3) Uani 1 1 d G
H27 H 0.4359 -0.0282 -0.2443 0.095 Uiso 1 1 calc R
C31 C 0.4321(7) -0.1128(3) -0.0641(8) 0.047(2) Uani 1 1 d .
H31A H 0.4767 -0.0940 0.0042 0.056 Uiso 1 1 calc R
H31B H 0.4796 -0.1120 -0.1278 0.056 Uiso 1 1 calc R
C32 C 0.4108(7) -0.1726(3) -0.0323(7) 0.043(2) Uani 1 1 d .
C40 C 0.3567(9) -0.1845(4) 0.0647(8) 0.065(3) Uani 1 1 d .
H40 H 0.3331 -0.1552 0.1096 0.078 Uiso 1 1 calc R
C39 C 0.3367(10) -0.2399(4) 0.0970(9) 0.074(3) Uani 1 1 d .
H39 H 0.3030 -0.2476 0.1646 0.088 Uiso 1 1 calc R
C38 C 0.3672(9) -0.2821(4) 0.0280(8) 0.056(2) Uani 1 1 d .
O37 O 0.3528(7) -0.3387(3) 0.0403(7) 0.082(2) Uani 1 1 d .
C36 C 0.3983(12) -0.3625(4) -0.0591(11) 0.085(4) Uani 1 1 d .
H36A H 0.4584 -0.3904 -0.0316 0.102 Uiso 1 1 calc R
H36B H 0.3346 -0.3809 -0.1116 0.102 Uiso 1 1 calc R
O35 O 0.4482(7) -0.3196(3) -0.1214(6) 0.078(2) Uani 1 1 d .
C34 C 0.4227(8) -0.2705(3) -0.0676(8) 0.046(2) Uani 1 1 d .
C33 C 0.4440(7) -0.2164(3) -0.0995(7) 0.043(2) Uani 1 1 d .
H33 H 0.4804 -0.2093 -0.1656 0.052 Uiso 1 1 calc R
S41 S 0.0899(2) 0.10966(9) 0.2183(2) 0.0495(6) Uani 1 1 d .
S43 S 0.3508(2) 0.13196(9) 0.2858(2) 0.0500(6) Uani 1 1 d .
N44 N 0.1802(6) 0.1868(2) 0.3724(6) 0.0419(17) Uani 1 1 d .
C42 C 0.2098(7) 0.1464(3) 0.2999(6) 0.0364(19) Uani 1 1 d .
C51 C 0.0568(9) 0.2031(4) 0.3801(8) 0.065(3) Uani 1 1 d D
H51A H 0.0476 0.2427 0.3601 0.079 Uiso 1 1 calc R
H51B H 0.0044 0.1823 0.3201 0.079 Uiso 1 1 calc R
N66 N 0.2533(7) 0.3766(3) 0.4562(6) 0.0481(18) Uani 1 1 d .
C65 C 0.2935(9) 0.3895(4) 0.3588(8) 0.059(3) Uani 1 1 d .
H65 H 0.2976 0.4273 0.3391 0.071 Uiso 1 1 calc R
C64 C 0.3302(9) 0.3503(4) 0.2829(8) 0.059(3) Uani 1 1 d .
H64 H 0.3600 0.3613 0.2149 0.071 Uiso 1 1 calc R
C63 C 0.3214(8) 0.2943(4) 0.3111(8) 0.051(2) Uani 1 1 d .
H63 H 0.3443 0.2668 0.2612 0.061 Uiso 1 1 calc R
C62 C 0.2789(7) 0.2792(3) 0.4127(7) 0.040(2) Uani 1 1 d .
C67 C 0.2444(7) 0.3223(3) 0.4820(7) 0.042(2) Uani 1 1 d .
H67 H 0.2134 0.3128 0.5501 0.051 Uiso 1 1 calc R
C61 C 0.2696(8) 0.2176(3) 0.4525(7) 0.046(2) Uani 1 1 d .
H61A H 0.3461 0.1994 0.4550 0.069 Uiso 1 1 calc R
H61B H 0.2492 0.2168 0.5320 0.069 Uiso 1 1 calc R
C52 C 0.0193(7) 0.1949(4) 0.4871(5) 0.084(3) Uani 1 1 d GDU
C60 C -0.0502(8) 0.2343(3) 0.5345(7) 0.103(4) Uani 1 1 d GU
H60 H -0.0672 0.2686 0.4964 0.124 Uiso 1 1 calc R
C59 C -0.0943(7) 0.2225(4) 0.6390(7) 0.121(5) Uani 1 1 d GU
H59 H -0.1408 0.2489 0.6707 0.145 Uiso 1 1 calc R
C58 C -0.0688(7) 0.1712(4) 0.6959(6) 0.079(3) Uani 1 1 d GDU
C54 C 0.0007(8) 0.1318(3) 0.6485(7) 0.119(5) Uani 1 1 d GDU
C53 C 0.0448(6) 0.1436(3) 0.5440(7) 0.080(3) Uani 1 1 d GU
H53 H 0.0913 0.1172 0.5123 0.095 Uiso 1 1 calc R
C56 C -0.0586(11) 0.1026(5) 0.8253(10) 0.104(4) Uani 1 1 d DU
H56A H -0.0054 0.1020 0.9006 0.125 Uiso 1 1 calc R
H56B H -0.1217 0.0755 0.8279 0.125 Uiso 1 1 calc R
O57 O -0.1075(8) 0.1594(4) 0.7986(7) 0.109(3) Uani 1 1 d DU
O55 O 0.0045(9) 0.0912(4) 0.7284(8) 0.119(3) Uani 1 1 d DU
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
S41 Hg1 S13 149.35(8) . .
S41 Hg1 N66 99.64(17) . 4_565
S13 Hg1 N66 102.85(17) . 4_565
S41 Hg1 S11 132.40(7) . .
S13 Hg1 S11 69.89(7) . .
N66 Hg1 S11 86.66(17) 4_565 .
C12 N14 C21 120.6(7) . .
C12 N14 C31 123.7(6) . .
C21 N14 C31 115.6(6) . .
C12 S11 Hg1 83.4(3) . .
C12 S13 Hg1 87.4(3) . .
N14 C12 S11 121.0(6) . .
N14 C12 S13 120.6(6) . .
S11 C12 S13 118.4(4) . .
N14 C21 C22 112.9(6) . .
C23 C22 C27 120.0 . .
C23 C22 C21 119.0(5) . .
C27 C22 C21 120.8(5) . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
N26 C25 C24 120.0 . .
C27 N26 C25 120.0 . .
N26 C27 C22 120.0 . .
N14 C31 C32 111.7(7) . .
C40 C32 C33 119.1(8) . .
C40 C32 C31 120.0(8) . .
C33 C32 C31 121.0(7) . .
C32 C40 C39 121.2(9) . .
C38 C39 C40 118.6(9) . .
C39 C38 O37 128.7(9) . .
C39 C38 C34 120.3(9) . .
O37 C38 C34 111.0(8) . .
C38 O37 C36 104.1(7) . .
O35 C36 O37 109.5(8) . .
C34 O35 C36 105.2(8) . .
C33 C34 O35 128.6(8) . .
C33 C34 C38 121.6(8) . .
O35 C34 C38 109.8(8) . .
C34 C33 C32 119.1(8) . .
C42 S41 Hg1 97.9(3) . .
C42 N44 C61 121.9(7) . .
C42 N44 C51 123.8(7) . .
C61 N44 C51 114.2(7) . .
N44 C42 S43 122.7(6) . .
N44 C42 S41 115.6(6) . .
S43 C42 S41 121.6(4) . .
C52 C51 N44 116.6(8) . .
C65 N66 C67 117.7(7) . .
C65 N66 Hg1 124.1(6) . 4_566
C67 N66 Hg1 118.1(5) . 4_566
N66 C65 C64 123.9(8) . .
C65 C64 C63 117.8(8) . .
C62 C63 C64 120.0(8) . .
C63 C62 C67 117.0(7) . .
C63 C62 C61 123.2(7) . .
C67 C62 C61 119.8(7) . .
N66 C67 C62 123.6(8) . .
N44 C61 C62 111.6(6) . .
C51 C52 C60 121.7(7) . .
C51 C52 C53 118.1(7) . .
C60 C52 C53 120.0 . .
C59 C60 C52 120.0 . .
C60 C59 C58 120.0 . .
O57 C58 C54 118.8(8) . .
O57 C58 C59 121.2(8) . .
C54 C58 C59 120.0 . .
O55 C54 C53 139.4(8) . .
O55 C54 C58 100.6(8) . .
C53 C54 C58 120.0 . .
C54 C53 C52 120.0 . .
O55 C56 O57 103.4(7) . .
C58 O57 C56 102.0(7) . .
C54 O55 C56 115.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S41 2.389(2) .
Hg1 S13 2.513(2) .
Hg1 N66 2.544(7) 4_565
Hg1 S11 2.658(2) .
N14 C12 1.326(9) .
N14 C21 1.462(9) .
N14 C31 1.466(10) .
S11 C12 1.712(8) .
S13 C12 1.739(8) .
C21 C22 1.513(9) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 N26 1.3900 .
N26 C27 1.3900 .
C31 C32 1.497(11) .
C32 C40 1.376(11) .
C32 C33 1.380(10) .
C40 C39 1.395(12) .
C39 C38 1.354(13) .
C38 O37 1.367(10) .
C38 C34 1.370(12) .
O37 C36 1.435(13) .
C36 O35 1.412(12) .
O35 C34 1.373(10) .
C34 C33 1.368(11) .
S41 C42 1.760(8) .
S43 C42 1.673(8) .
N44 C42 1.345(9) .
N44 C61 1.454(10) .
N44 C51 1.473(11) .
C51 C52 1.367(9) .
N66 C65 1.301(11) .
N66 C67 1.333(9) .
N66 Hg1 2.544(7) 4_566
C65 C64 1.380(12) .
C64 C63 1.377(12) .
C63 C62 1.371(11) .
C62 C67 1.389(10) .
C62 C61 1.542(10) .
C52 C60 1.3900 .
C52 C53 1.3900 .
C60 C59 1.3900 .
C59 C58 1.3900 .
C58 O57 1.342(7) .
C58 C54 1.3900 .
C54 O55 1.323(7) .
C54 C53 1.3900 .
C56 O55 1.434(8) .
C56 O57 1.475(8) .
