#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215871.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_7215871
loop_
_publ_author_name
'Kumar, Vinod'
'Singh, Vikram'
'Gupta, Ajit N.'
'Manar, Krishna K.'
'Drew, Michael. G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Influence of ligand environments on the structures and luminescence
 properties of homoleptic cadmium(ii) pyridyl functionalized
 dithiocarbamates
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6765
_journal_paper_doi               10.1039/c4ce00510d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C26 H24 Cd N6 S4'
_chemical_formula_weight         661.15
_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                 106.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.410(3)
_cell_length_b                   18.178(3)
_cell_length_c                   13.445(2)
_cell_measurement_reflns_used    13446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.98
_cell_volume                     2672.8(10)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13446
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.98
_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    1.158
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0404
_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)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4342
_reflns_number_total             5871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_cell_volume        2672.8(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215871
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
Cd1 Cd 0.76182(2) 0.058691(12) 0.775470(19) 0.04045(9) Uani 1 1 d .
S11 S 0.68534(8) 0.14789(4) 0.90296(6) 0.0394(2) Uani 1 1 d .
S13 S 0.57340(8) 0.14185(4) 0.67384(6) 0.0380(2) Uani 1 1 d .
C12 C 0.5725(3) 0.17536(15) 0.7936(2) 0.0296(7) Uani 1 1 d .
N14 N 0.4856(2) 0.22273(13) 0.80143(16) 0.0296(6) Uani 1 1 d .
S43 S 0.95233(7) -0.02651(4) 0.86650(5) 0.03579(19) Uani 1 1 d .
S41 S 0.82610(8) -0.02757(5) 0.63972(6) 0.0394(2) Uani 1 1 d .
N44 N 1.0303(2) -0.10027(13) 0.72626(16) 0.0316(6) Uani 1 1 d .
C21 C 0.4679(3) 0.24709(18) 0.9003(2) 0.0389(8) Uani 1 1 d .
H21A H 0.4640 0.3004 0.9014 0.047 Uiso 1 1 calc R
H21B H 0.5369 0.2315 0.9571 0.047 Uiso 1 1 calc R
C22 C 0.3519(3) 0.21550(18) 0.9147(2) 0.0374(8) Uani 1 1 d .
C23 C 0.3279(3) 0.1403(2) 0.9071(3) 0.0523(9) Uani 1 1 d .
H23 H 0.3839 0.1084 0.8916 0.063 Uiso 1 1 calc R
C24 C 0.2227(4) 0.1131(2) 0.9221(3) 0.0593(10) Uani 1 1 d .
H24 H 0.2056 0.0630 0.9162 0.071 Uiso 1 1 calc R
C25 C 0.1438(4) 0.1613(3) 0.9459(3) 0.0642(12) Uani 1 1 d .
H25 H 0.0727 0.1427 0.9572 0.077 Uiso 1 1 calc R
N26 N 0.1624(3) 0.2335(2) 0.9538(2) 0.0597(9) Uani 1 1 d .
C27 C 0.2641(3) 0.2587(2) 0.9381(2) 0.0499(9) Uani 1 1 d .
H27 H 0.2774 0.3092 0.9431 0.060 Uiso 1 1 calc R
C31 C 0.3937(3) 0.25352(16) 0.7096(2) 0.0330(7) Uani 1 1 d .
H31A H 0.3136 0.2518 0.7210 0.040 Uiso 1 1 calc R
H31B H 0.3911 0.2236 0.6493 0.040 Uiso 1 1 calc R
C32 C 0.4236(3) 0.33181(16) 0.6891(2) 0.0312(7) Uani 1 1 d .
C33 C 0.5226(3) 0.34913(17) 0.6529(2) 0.0375(7) Uani 1 1 d .
H33 H 0.5745 0.3124 0.6423 0.045 Uiso 1 1 calc R
C34 C 0.5424(3) 0.42173(19) 0.6330(2) 0.0433(8) Uani 1 1 d .
H34 H 0.6074 0.4348 0.6078 0.052 Uiso 1 1 calc R
C35 C 0.4648(3) 0.47456(18) 0.6508(3) 0.0445(8) Uani 1 1 d .
H35 H 0.4791 0.5233 0.6367 0.053 Uiso 1 1 calc R
N36 N 0.3704(2) 0.46003(14) 0.6870(2) 0.0399(6) Uani 1 1 d .
C37 C 0.3511(3) 0.38891(17) 0.7041(2) 0.0379(8) Uani 1 1 d .
H37 H 0.2842 0.3774 0.7276 0.045 Uiso 1 1 calc R
C42 C 0.9442(3) -0.05581(15) 0.7425(2) 0.0298(6) Uani 1 1 d .
C51 C 1.0425(3) -0.11717(19) 0.6221(2) 0.0421(8) Uani 1 1 d .
H51A H 0.9746 -0.0954 0.5697 0.051 Uiso 1 1 calc R
H51B H 1.0392 -0.1700 0.6117 0.051 Uiso 1 1 calc R
C52 C 1.1611(3) -0.0880(2) 0.6097(2) 0.0416(8) Uani 1 1 d .
C53 C 1.1992(4) -0.0167(2) 0.6365(3) 0.0578(10) Uani 1 1 d .
H53 H 1.1508 0.0144 0.6632 0.069 Uiso 1 1 calc R
C54 C 1.3055(4) 0.0085(3) 0.6244(3) 0.0737(13) Uani 1 1 d .
H54 H 1.3311 0.0565 0.6424 0.088 Uiso 1 1 calc R
C55 C 1.3743(4) -0.0380(4) 0.5853(3) 0.0884(18) Uani 1 1 d .
H55 H 1.4475 -0.0204 0.5772 0.106 Uiso 1 1 calc R
N56 N 1.3435(4) -0.1072(3) 0.5580(3) 0.0874(13) Uani 1 1 d .
C57 C 1.2370(4) -0.1313(2) 0.5709(3) 0.0602(11) Uani 1 1 d .
H57 H 1.2136 -0.1797 0.5528 0.072 Uiso 1 1 calc R
C61 C 1.1205(3) -0.13947(16) 0.8108(2) 0.0379(8) Uani 1 1 d .
H61A H 1.1253 -0.1160 0.8767 0.046 Uiso 1 1 calc R
H61B H 1.2006 -0.1369 0.7995 0.046 Uiso 1 1 calc R
C62 C 1.0835(3) -0.21862(17) 0.8142(2) 0.0345(7) Uani 1 1 d .
C67 C 0.9872(3) -0.23884(19) 0.8519(2) 0.0458(8) Uani 1 1 d .
H67 H 0.9458 -0.2034 0.8788 0.055 Uiso 1 1 calc R
C66 C 0.9530(3) -0.31129(19) 0.8493(3) 0.0499(9) Uani 1 1 d .
H66 H 0.8887 -0.3260 0.8743 0.060 Uiso 1 1 calc R
C65 C 1.0168(3) -0.36141(19) 0.8086(3) 0.0471(9) Uani 1 1 d .
H65 H 0.9933 -0.4105 0.8067 0.057 Uiso 1 1 calc R
N64 N 1.1097(2) -0.34453(14) 0.7719(2) 0.0437(7) Uani 1 1 d .
C63 C 1.1412(3) -0.27324(17) 0.7754(2) 0.0406(8) Uani 1 1 d .
H63 H 1.2060 -0.2600 0.7501 0.049 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'
Cd Cd -0.8075 1.2024 '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
N64 Cd1 N36 176.96(9) 2_756 2_646
N64 Cd1 S41 86.74(7) 2_756 .
N36 Cd1 S41 90.92(7) 2_646 .
N64 Cd1 S13 85.15(7) 2_756 .
N36 Cd1 S13 93.78(7) 2_646 .
S41 Cd1 S13 108.80(3) . .
N64 Cd1 S43 93.77(7) 2_756 .
N36 Cd1 S43 87.14(6) 2_646 .
S41 Cd1 S43 67.95(3) . .
S13 Cd1 S43 176.65(3) . .
N64 Cd1 S11 93.39(7) 2_756 .
N36 Cd1 S11 88.83(7) 2_646 .
S41 Cd1 S11 176.58(2) . .
S13 Cd1 S11 67.81(3) . .
S43 Cd1 S11 115.44(3) . .
C12 S11 Cd1 85.98(10) . .
C12 S13 Cd1 86.58(10) . .
N14 C12 S13 120.1(2) . .
N14 C12 S11 120.4(2) . .
S13 C12 S11 119.42(18) . .
C12 N14 C21 124.1(2) . .
C12 N14 C31 122.7(2) . .
C21 N14 C31 113.1(2) . .
C42 S43 Cd1 85.64(10) . .
C42 S41 Cd1 86.02(10) . .
C42 N44 C61 123.2(2) . .
C42 N44 C51 123.5(2) . .
C61 N44 C51 113.3(2) . .
N14 C21 C22 110.8(2) . .
N14 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
N14 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C27 C22 C23 115.9(3) . .
C27 C22 C21 122.3(3) . .
C23 C22 C21 121.8(3) . .
C24 C23 C22 120.5(4) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 118.1(4) . .
C25 C24 H24 121.0 . .
C23 C24 H24 121.0 . .
N26 C25 C24 123.7(4) . .
N26 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
C27 N26 C25 117.3(4) . .
N26 C27 C22 124.6(4) . .
N26 C27 H27 117.7 . .
C22 C27 H27 117.7 . .
N14 C31 C32 111.5(2) . .
N14 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
N14 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C37 C32 C33 117.6(3) . .
C37 C32 C31 120.6(3) . .
C33 C32 C31 121.8(3) . .
C34 C33 C32 118.7(3) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 119.1(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
N36 C35 C34 123.7(3) . .
N36 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
C35 N36 C37 116.3(3) . .
C35 N36 Cd1 122.2(2) . 2_656
C37 N36 Cd1 121.4(2) . 2_656
N36 C37 C32 124.5(3) . .
N36 C37 H37 117.7 . .
C32 C37 H37 117.7 . .
N44 C42 S41 119.7(2) . .
N44 C42 S43 120.3(2) . .
S41 C42 S43 120.00(18) . .
N44 C51 C52 111.2(2) . .
N44 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
N44 C51 H51B 109.4 . .
C52 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C57 C52 C53 116.8(4) . .
C57 C52 C51 121.4(3) . .
C53 C52 C51 121.8(3) . .
C54 C53 C52 120.9(4) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
C55 C54 C53 118.3(5) . .
C55 C54 H54 120.9 . .
C53 C54 H54 120.9 . .
N56 C55 C54 124.1(5) . .
N56 C55 H55 117.9 . .
C54 C55 H55 117.9 . .
C55 N56 C57 116.7(4) . .
N56 C57 C52 123.3(4) . .
N56 C57 H57 118.4 . .
C52 C57 H57 118.4 . .
N44 C61 C62 110.1(2) . .
N44 C61 H61A 109.6 . .
C62 C61 H61A 109.6 . .
N44 C61 H61B 109.6 . .
C62 C61 H61B 109.6 . .
H61A C61 H61B 108.2 . .
C63 C62 C67 117.6(3) . .
C63 C62 C61 120.7(3) . .
C67 C62 C61 121.6(3) . .
C66 C67 C62 119.7(3) . .
C66 C67 H67 120.2 . .
C62 C67 H67 120.2 . .
C67 C66 C65 117.9(3) . .
C67 C66 H66 121.1 . .
C65 C66 H66 121.1 . .
N64 C65 C66 124.4(3) . .
N64 C65 H65 117.8 . .
C66 C65 H65 117.8 . .
C65 N64 C63 116.4(3) . .
C65 N64 Cd1 121.6(2) . 2_746
C63 N64 Cd1 121.4(2) . 2_746
N64 C63 C62 124.0(3) . .
N64 C63 H63 118.0 . .
C62 C63 H63 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N64 2.486(3) 2_756
Cd1 N36 2.486(3) 2_646
Cd1 S41 2.6629(9) .
Cd1 S13 2.6643(10) .
Cd1 S43 2.6654(9) .
Cd1 S11 2.6800(9) .
S11 C12 1.729(3) .
S13 C12 1.724(3) .
C12 N14 1.340(4) .
N14 C21 1.468(3) .
N14 C31 1.482(3) .
S43 C42 1.727(3) .
S41 C42 1.711(3) .
N44 C42 1.337(4) .
N44 C61 1.480(3) .
N44 C51 1.479(4) .
C21 C22 1.505(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.378(4) .
C22 C23 1.392(5) .
C23 C24 1.366(5) .
C23 H23 0.9300 .
C24 C25 1.358(5) .
C24 H24 0.9300 .
C25 N26 1.329(5) .
C25 H25 0.9300 .
N26 C27 1.320(5) .
C27 H27 0.9300 .
C31 C32 1.507(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.377(4) .
C32 C33 1.388(4) .
C33 C34 1.378(4) .
C33 H33 0.9300 .
C34 C35 1.372(4) .
C34 H34 0.9300 .
C35 N36 1.329(4) .
C35 H35 0.9300 .
N36 C37 1.342(4) .
N36 Cd1 2.486(3) 2_656
C37 H37 0.9300 .
C51 C52 1.507(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.379(5) .
C52 C53 1.381(5) .
C53 C54 1.350(5) .
C53 H53 0.9300 .
C54 C55 1.358(7) .
C54 H54 0.9300 .
C55 N56 1.328(6) .
C55 H55 0.9300 .
N56 C57 1.350(5) .
C57 H57 0.9300 .
C61 C62 1.504(4) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.374(4) .
C62 C67 1.384(4) .
C67 C66 1.371(5) .
C67 H67 0.9300 .
C66 C65 1.374(5) .
C66 H66 0.9300 .
C65 N64 1.326(4) .
C65 H65 0.9300 .
N64 C63 1.342(4) .
N64 Cd1 2.486(3) 2_746
C63 H63 0.9300 .
