#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215870.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_7215870
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            'C28 H26 Cd N4 S4'
_chemical_formula_weight         659.17
_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                 105.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7717(3)
_cell_length_b                   18.0229(4)
_cell_length_c                   13.5418(5)
_cell_measurement_reflns_used    12656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.13
_cell_volume                     2765.91(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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.117
_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    1.583
_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         1.156
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0454
_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)+(0.0467P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                4292
_reflns_number_total             6076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215870
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 0.26234(2) 0.060891(15) 0.77942(2) 0.04972(11) Uani 1 1 d .
S11 S 0.44745(8) -0.02277(5) 0.86927(7) 0.0424(2) Uani 1 1 d .
C12 C 0.4449(3) -0.04986(16) 0.7466(3) 0.0353(7) Uani 1 1 d .
S13 S 0.33146(8) -0.02263(5) 0.64517(7) 0.0481(2) Uani 1 1 d .
N14 N 0.5333(2) -0.09113(16) 0.7303(2) 0.0404(7) Uani 1 1 d .
S41 S 0.08069(8) 0.14419(5) 0.67890(7) 0.0434(2) Uani 1 1 d .
C42 C 0.0767(3) 0.17821(17) 0.7959(2) 0.0345(7) Uani 1 1 d .
S43 S 0.18517(8) 0.15236(5) 0.90407(7) 0.0471(2) Uani 1 1 d .
N44 N -0.0107(2) 0.22429(15) 0.8033(2) 0.0362(6) Uani 1 1 d .
C21 C 0.5480(3) -0.1062(2) 0.6274(3) 0.0509(9) Uani 1 1 d .
H21A H 0.4832 -0.0837 0.5762 0.061 Uiso 1 1 calc R
H21B H 0.5448 -0.1594 0.6156 0.061 Uiso 1 1 calc R
C22 C 0.6629(3) -0.0766(2) 0.6148(3) 0.0484(9) Uani 1 1 d .
C23 C 0.7016(4) -0.0063(2) 0.6485(3) 0.0618(11) Uani 1 1 d .
H23 H 0.6575 0.0219 0.6822 0.074 Uiso 1 1 calc R
C24 C 0.8037(4) 0.0232(3) 0.6335(4) 0.0788(14) Uani 1 1 d .
H24 H 0.8273 0.0711 0.6554 0.095 Uiso 1 1 calc R
C25 C 0.8691(4) -0.0185(4) 0.5863(4) 0.0846(16) Uani 1 1 d .
H25 H 0.9390 0.0006 0.5773 0.101 Uiso 1 1 calc R
C26 C 0.8350(4) -0.0867(3) 0.5527(3) 0.0786(16) Uani 1 1 d .
H26 H 0.8807 -0.1139 0.5194 0.094 Uiso 1 1 calc R
C27 C 0.7312(4) -0.1180(3) 0.5666(3) 0.0655(12) Uani 1 1 d .
H27 H 0.7088 -0.1658 0.5438 0.079 Uiso 1 1 calc R
C31 C 0.6181(3) -0.13130(19) 0.8128(3) 0.0453(8) Uani 1 1 d .
H31A H 0.6199 -0.1093 0.8786 0.054 Uiso 1 1 calc R
H31B H 0.6966 -0.1276 0.8030 0.054 Uiso 1 1 calc R
C32 C 0.5819(3) -0.2124(2) 0.8116(3) 0.0454(9) Uani 1 1 d .
C37 C 0.4826(3) -0.2335(2) 0.8401(3) 0.0548(10) Uani 1 1 d .
H37 H 0.4384 -0.1984 0.8639 0.066 Uiso 1 1 calc R
C36 C 0.4496(3) -0.3068(2) 0.8330(3) 0.0597(11) Uani 1 1 d .
H36 H 0.3836 -0.3222 0.8527 0.072 Uiso 1 1 calc R
C35 C 0.5152(3) -0.3562(2) 0.7967(3) 0.0630(11) Uani 1 1 d .
H35 H 0.4921 -0.4057 0.7919 0.076 Uiso 1 1 calc R
N34 N 0.6112(3) -0.33802(17) 0.7673(3) 0.0570(9) Uani 1 1 d .
C33 C 0.6417(3) -0.2664(2) 0.7751(3) 0.0526(10) Uani 1 1 d .
H33 H 0.7077 -0.2523 0.7544 0.063 Uiso 1 1 calc R
C51 C -0.0291(3) 0.2490(2) 0.9012(3) 0.0458(9) Uani 1 1 d .
H51A H -0.0323 0.3028 0.9021 0.055 Uiso 1 1 calc R
H51B H 0.0372 0.2333 0.9570 0.055 Uiso 1 1 calc R
C52 C -0.1415(3) 0.2179(2) 0.9173(2) 0.0450(9) Uani 1 1 d .
C53 C -0.2261(4) 0.2639(2) 0.9389(3) 0.0600(11) Uani 1 1 d .
H53 H -0.2153 0.3151 0.9424 0.072 Uiso 1 1 calc R
C54 C -0.3275(4) 0.2322(3) 0.9554(3) 0.0734(14) Uani 1 1 d .
H54 H -0.3843 0.2628 0.9703 0.088 Uiso 1 1 calc R
C55 C -0.3453(4) 0.1574(4) 0.9499(3) 0.0801(15) Uani 1 1 d .
H55 H -0.4133 0.1373 0.9617 0.096 Uiso 1 1 calc R
C56 C -0.2644(4) 0.1127(3) 0.9276(3) 0.0726(13) Uani 1 1 d .
H56 H -0.2764 0.0617 0.9235 0.087 Uiso 1 1 calc R
C57 C -0.1641(4) 0.1425(2) 0.9107(3) 0.0623(11) Uani 1 1 d .
H57 H -0.1094 0.1109 0.8944 0.075 Uiso 1 1 calc R
C61 C -0.0984(3) 0.25384(18) 0.7132(3) 0.0396(8) Uani 1 1 d .
H61A H -0.1761 0.2509 0.7247 0.048 Uiso 1 1 calc R
H61B H -0.0988 0.2235 0.6539 0.048 Uiso 1 1 calc R
C62 C -0.0732(3) 0.33323(18) 0.6912(2) 0.0369(8) Uani 1 1 d .
C63 C -0.1464(3) 0.38985(19) 0.7058(3) 0.0434(8) Uani 1 1 d .
H63 H -0.2110 0.3776 0.7297 0.052 Uiso 1 1 calc R
N64 N -0.1291(3) 0.46164(16) 0.6872(2) 0.0474(7) Uani 1 1 d .
C65 C -0.0367(3) 0.4780(2) 0.6528(3) 0.0541(10) Uani 1 1 d .
H65 H -0.0237 0.5275 0.6393 0.065 Uiso 1 1 calc R
C66 C 0.0408(3) 0.4255(2) 0.6362(3) 0.0539(10) Uani 1 1 d .
H66 H 0.1039 0.4392 0.6111 0.065 Uiso 1 1 calc R
C67 C 0.0235(3) 0.3523(2) 0.6574(3) 0.0466(9) Uani 1 1 d .
H67 H 0.0764 0.3160 0.6491 0.056 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 N34 176.01(11) 2_546 2_656
N64 Cd1 S13 92.38(7) 2_546 .
N34 Cd1 S13 85.83(8) 2_656 .
N64 Cd1 S11 89.33(7) 2_546 .
N34 Cd1 S11 93.31(8) 2_656 .
S13 Cd1 S11 68.06(3) . .
N64 Cd1 S41 92.25(7) 2_546 .
N34 Cd1 S41 84.96(8) 2_656 .
S13 Cd1 S41 108.79(3) . .
S11 Cd1 S41 176.55(3) . .
N64 Cd1 S43 89.44(7) 2_546 .
N34 Cd1 S43 92.11(7) 2_656 .
S13 Cd1 S43 175.79(3) . .
S11 Cd1 S43 115.78(3) . .
S41 Cd1 S43 67.32(3) . .
C12 S11 Cd1 85.47(11) . .
N14 C12 S13 119.8(2) . .
N14 C12 S11 120.1(2) . .
S13 C12 S11 120.00(19) . .
C12 S13 Cd1 85.96(11) . .
C12 N14 C31 122.9(3) . .
C12 N14 C21 123.4(3) . .
C31 N14 C21 113.4(3) . .
C42 S41 Cd1 87.05(11) . .
N44 C42 S41 120.2(2) . .
N44 C42 S43 120.5(2) . .
S41 C42 S43 119.29(18) . .
C42 S43 Cd1 86.03(11) . .
C42 N44 C61 122.8(3) . .
C42 N44 C51 123.8(3) . .
C61 N44 C51 113.4(3) . .
N14 C21 C22 112.3(3) . .
N14 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N14 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
C23 C22 C27 117.9(4) . .
C23 C22 C21 120.9(3) . .
C27 C22 C21 121.1(4) . .
C24 C23 C22 121.9(4) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C25 C24 C23 119.0(5) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C26 C25 C24 121.0(5) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 121.2(4) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C22 C27 C26 119.0(4) . .
C22 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
N14 C31 C32 109.5(3) . .
N14 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N14 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C33 C32 C37 117.4(3) . .
C33 C32 C31 121.2(3) . .
C37 C32 C31 121.2(3) . .
C36 C37 C32 119.4(3) . .
C36 C37 H37 120.3 . .
C32 C37 H37 120.3 . .
C35 C36 C37 118.6(3) . .
C35 C36 H36 120.7 . .
C37 C36 H36 120.7 . .
N34 C35 C36 123.9(4) . .
N34 C35 H35 118.0 . .
C36 C35 H35 118.0 . .
C35 N34 C33 116.4(3) . .
C35 N34 Cd1 119.9(2) . 2_646
C33 N34 Cd1 123.4(2) . 2_646
N34 C33 C32 124.2(3) . .
N34 C33 H33 117.9 . .
C32 C33 H33 117.9 . .
N44 C51 C52 111.6(3) . .
N44 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
N44 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
C57 C52 C53 117.7(4) . .
C57 C52 C51 121.2(3) . .
C53 C52 C51 121.1(4) . .
C52 C53 C54 118.9(4) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C53 121.4(4) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C56 C55 C54 119.8(5) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C55 C56 C57 119.9(5) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C56 C57 C52 122.2(4) . .
C56 C57 H57 118.9 . .
C52 C57 H57 118.9 . .
N44 C61 C62 112.1(3) . .
N44 C61 H61A 109.2 . .
C62 C61 H61A 109.2 . .
N44 C61 H61B 109.2 . .
C62 C61 H61B 109.2 . .
H61A C61 H61B 107.9 . .
C67 C62 C63 117.7(3) . .
C67 C62 C61 121.7(3) . .
C63 C62 C61 120.6(3) . .
N64 C63 C62 123.5(3) . .
N64 C63 H63 118.3 . .
C62 C63 H63 118.3 . .
C65 N64 C63 117.4(3) . .
C65 N64 Cd1 121.2(2) . 2_556
C63 N64 Cd1 121.4(2) . 2_556
N64 C65 C66 123.2(3) . .
N64 C65 H65 118.4 . .
C66 C65 H65 118.4 . .
C65 C66 C67 118.9(3) . .
C65 C66 H66 120.5 . .
C67 C66 H66 120.5 . .
C66 C67 C62 119.3(3) . .
C66 C67 H67 120.4 . .
C62 C67 H67 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N64 2.500(3) 2_546
Cd1 N34 2.539(3) 2_656
Cd1 S13 2.6521(10) .
Cd1 S11 2.6586(9) .
Cd1 S41 2.6653(9) .
Cd1 S43 2.6874(9) .
S11 C12 1.723(3) .
C12 N14 1.346(4) .
C12 S13 1.708(3) .
N14 C31 1.472(4) .
N14 C21 1.476(4) .
S41 C42 1.711(3) .
C42 N44 1.346(4) .
C42 S43 1.727(3) .
N44 C61 1.469(4) .
N44 C51 1.469(4) .
C21 C22 1.506(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.382(5) .
C22 C27 1.383(5) .
C23 C24 1.378(5) .
C23 H23 0.9300 .
C24 C25 1.354(7) .
C24 H24 0.9300 .
C25 C26 1.334(7) .
C25 H25 0.9300 .
C26 C27 1.403(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C31 C32 1.521(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.370(5) .
C32 C37 1.380(5) .
C37 C36 1.373(5) .
C37 H37 0.9300 .
C36 C35 1.355(5) .
C36 H36 0.9300 .
C35 N34 1.336(4) .
C35 H35 0.9300 .
N34 C33 1.336(4) .
N34 Cd1 2.539(3) 2_646
C33 H33 0.9300 .
C51 C52 1.507(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.384(5) .
C52 C53 1.386(5) .
C53 C54 1.395(6) .
C53 H53 0.9300 .
C54 C55 1.365(6) .
C54 H54 0.9300 .
C55 C56 1.342(6) .
C55 H55 0.9300 .
C56 C57 1.371(5) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C61 C62 1.507(4) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C67 1.380(4) .
C62 C63 1.384(4) .
C63 N64 1.344(4) .
C63 H63 0.9300 .
N64 C65 1.327(4) .
N64 Cd1 2.500(3) 2_556
C65 C66 1.375(5) .
C65 H65 0.9300 .
C66 C67 1.378(5) .
C66 H66 0.9300 .
C67 H67 0.9300 .
