#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215872.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_7215872
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            'C24 H22 Cd N4 O2 S4'
_chemical_formula_weight         639.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5650(5)
_cell_length_b                   9.8500(5)
_cell_length_c                   25.1585(18)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.24
_cell_volume                     2618.1(3)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7300
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.24
_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    1.183
_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    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0410
_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)+(0.0282P)²+2.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2155
_reflns_number_total             2902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7215872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.0000 0.0000 0.0000 0.04283(13) Uani 1 2 d S
S11 S -0.23509(8) 0.05785(9) 0.02507(3) 0.0418(2) Uani 1 1 d .
S13 S -0.06376(8) -0.10146(9) 0.09503(4) 0.0451(2) Uani 1 1 d .
N14 N -0.3026(3) -0.0398(3) 0.11880(11) 0.0368(6) Uani 1 1 d .
C12 C -0.2086(3) -0.0295(3) 0.08315(13) 0.0343(7) Uani 1 1 d .
C21 C -0.2901(4) -0.1184(4) 0.16831(14) 0.0496(9) Uani 1 1 d .
H21A H -0.3448 -0.1974 0.1665 0.060 Uiso 1 1 calc R
H21B H -0.2036 -0.1502 0.1717 0.060 Uiso 1 1 calc R
C22 C -0.3233(4) -0.0381(4) 0.21561(15) 0.0490(9) Uani 1 1 d .
O23 O -0.2511(3) 0.0731(3) 0.22568(11) 0.0697(8) Uani 1 1 d .
C24 C -0.3013(6) 0.1323(5) 0.27007(17) 0.0821(16) Uani 1 1 d .
H24 H -0.2708 0.2116 0.2855 0.099 Uiso 1 1 calc R
C25 C -0.3972(6) 0.0632(6) 0.28783(18) 0.0830(16) Uani 1 1 d .
H25 H -0.4456 0.0826 0.3178 0.100 Uiso 1 1 calc R
C26 C -0.4137(4) -0.0476(5) 0.25257(18) 0.0701(12) Uani 1 1 d .
H26 H -0.4757 -0.1144 0.2547 0.084 Uiso 1 1 calc R
C31 C -0.4299(3) 0.0163(3) 0.10954(15) 0.0409(8) Uani 1 1 d .
H31A H -0.4263 0.0807 0.0804 0.049 Uiso 1 1 calc R
H31B H -0.4574 0.0648 0.1411 0.049 Uiso 1 1 calc R
C32 C -0.5247(3) -0.0930(3) 0.09653(14) 0.0387(8) Uani 1 1 d .
C33 C -0.4956(3) -0.1980(3) 0.06212(14) 0.0415(8) Uani 1 1 d .
H33 H -0.4149 -0.1997 0.0473 0.050 Uiso 1 1 calc R
C35 C -0.6922(3) -0.2919(4) 0.06958(15) 0.0473(9) Uani 1 1 d .
H35 H -0.7500 -0.3588 0.0601 0.057 Uiso 1 1 calc R
C37 C -0.6449(3) -0.0932(4) 0.11858(14) 0.0461(9) Uani 1 1 d .
H37 H -0.6681 -0.0267 0.1429 0.055 Uiso 1 1 calc R
C36 C -0.7299(3) -0.1931(4) 0.10401(15) 0.0506(9) Uani 1 1 d .
H36 H -0.8118 -0.1929 0.1175 0.061 Uiso 1 1 calc R
N34 N -0.5759(3) -0.2969(3) 0.04877(12) 0.0432(7) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
N34 Cd1 N34 180 3_545 7_565
N34 Cd1 S11 89.32(7) 3_545 .
N34 Cd1 S11 90.68(7) 7_565 .
N34 Cd1 S11 90.68(7) 3_545 5
N34 Cd1 S11 89.32(7) 7_565 5
S11 Cd1 S11 180 . 5
N34 Cd1 S13 93.40(7) 3_545 .
N34 Cd1 S13 86.60(7) 7_565 .
S11 Cd1 S13 68.19(3) . .
S11 Cd1 S13 111.81(3) 5 .
N34 Cd1 S13 86.60(7) 3_545 5
N34 Cd1 S13 93.40(7) 7_565 5
S11 Cd1 S13 111.81(3) . 5
S11 Cd1 S13 68.19(3) 5 5
S13 Cd1 S13 180 . 5
C12 S11 Cd1 86.64(11) . .
C12 S13 Cd1 85.09(11) . .
C12 N14 C31 122.8(3) . .
C12 N14 C21 122.6(3) . .
C31 N14 C21 114.4(3) . .
N14 C12 S13 120.9(2) . .
N14 C12 S11 119.0(2) . .
S13 C12 S11 120.1(2) . .
C22 C21 N14 112.3(3) . .
C26 C22 O23 109.2(4) . .
C26 C22 C21 134.0(4) . .
O23 C22 C21 116.8(3) . .
C22 O23 C24 106.2(4) . .
C25 C24 O23 111.1(4) . .
C24 C25 C26 106.5(4) . .
C22 C26 C25 107.1(4) . .
N14 C31 C32 111.9(2) . .
C33 C32 C37 117.0(3) . .
C33 C32 C31 121.5(3) . .
C37 C32 C31 121.5(3) . .
N34 C33 C32 124.2(3) . .
N34 C35 C36 123.0(3) . .
C36 C37 C32 119.4(3) . .
C35 C36 C37 119.2(3) . .
C33 N34 C35 117.3(3) . .
C33 N34 Cd1 120.5(2) . 3_445
C35 N34 Cd1 121.4(2) . 3_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N34 2.480(3) 3_545
Cd1 N34 2.480(3) 7_565
Cd1 S11 2.6251(9) .
Cd1 S11 2.6251(9) 5
Cd1 S13 2.6773(10) .
Cd1 S13 2.6773(10) 5
S11 C12 1.718(3) .
S13 C12 1.713(3) .
N14 C12 1.342(4) .
N14 C31 1.472(4) .
N14 C21 1.473(4) .
C21 C22 1.472(5) .
C22 C26 1.336(6) .
C22 O23 1.358(5) .
O23 C24 1.367(5) .
C24 C25 1.300(7) .
C25 C26 1.417(7) .
C31 C32 1.507(5) .
C32 C33 1.383(5) .
C32 C37 1.386(5) .
C33 N34 1.335(4) .
C35 N34 1.337(4) .
C35 C36 1.362(5) .
C37 C36 1.382(5) .
N34 Cd1 2.480(3) 3_445
