#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215873.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_7215873
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 S6'
_chemical_formula_weight         671.22
_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                   11.4651(9)
_cell_length_b                   12.8858(10)
_cell_length_c                   18.1910(11)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.27
_cell_volume                     2687.5(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 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_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    1.301
_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    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0346
_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)+(0.0365P)²+2.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1783
_reflns_number_total             2140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7215873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cd1 Cd 0.0000 1.0000 0.0000 0.04356(17) Uani 1 2 d S
S11 S 0.15159(9) 1.08820(7) 0.08731(5) 0.0381(3) Uani 1 1 d .
S13 S 0.11052(10) 0.86073(7) 0.08573(5) 0.0419(3) Uani 1 1 d .
N14 N 0.2798(3) 0.9526(2) 0.16186(13) 0.0312(7) Uani 1 1 d .
C12 C 0.1892(3) 0.9657(3) 0.11619(16) 0.0304(8) Uani 1 1 d .
C21 C 0.3282(3) 0.8509(3) 0.18110(18) 0.0413(10) Uani 1 1 d .
H21A H 0.2779 0.7969 0.1618 0.050 Uiso 1 1 calc R
H21B H 0.3302 0.8439 0.2342 0.050 Uiso 1 1 calc R
C22 C 0.4488(4) 0.8370(3) 0.15106(18) 0.0393(9) Uani 1 1 d .
C23 C 0.5510(4) 0.8190(3) 0.1887(2) 0.0473(10) Uani 1 1 d .
H23 H 0.5557 0.8135 0.2396 0.057 Uiso 1 1 calc R
C24 C 0.6471(4) 0.8099(3) 0.1415(3) 0.0675(14) Uani 1 1 d .
H24 H 0.7226 0.7974 0.1579 0.081 Uiso 1 1 calc R
C25 C 0.6191(4) 0.8212(3) 0.0702(3) 0.0644(13) Uani 1 1 d .
H25 H 0.6728 0.8181 0.0319 0.077 Uiso 1 1 calc R
S26 S 0.47502(12) 0.84164(11) 0.05847(6) 0.0656(4) Uani 1 1 d .
C31 C 0.3400(3) 1.0404(3) 0.19721(17) 0.0370(9) Uani 1 1 d .
H31A H 0.3235 1.1037 0.1703 0.044 Uiso 1 1 calc R
H31B H 0.4236 1.0288 0.1959 0.044 Uiso 1 1 calc R
C32 C 0.3007(3) 1.0523(3) 0.27585(17) 0.0347(9) Uani 1 1 d .
C33 C 0.3750(4) 1.0271(3) 0.33297(18) 0.0411(10) Uani 1 1 d .
H33 H 0.4496 1.0046 0.3208 0.049 Uiso 1 1 calc R
N34 N 0.3478(3) 1.0325(3) 0.40418(15) 0.0471(9) Uani 1 1 d .
C35 C 0.2409(4) 1.0649(3) 0.4198(2) 0.0485(11) Uani 1 1 d .
H35 H 0.2196 1.0695 0.4690 0.058 Uiso 1 1 calc R
C36 C 0.1593(4) 1.0923(3) 0.36751(19) 0.0487(10) Uani 1 1 d .
H36 H 0.0854 1.1144 0.3816 0.058 Uiso 1 1 calc R
C37 C 0.1886(4) 1.0865(3) 0.29392(19) 0.0441(10) Uani 1 1 d .
H37 H 0.1353 1.1047 0.2576 0.053 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'
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'
N N 0.0061 0.0033 '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
N34 Cd1 N34 180 6_556 2_574
N34 Cd1 S11 91.85(8) 6_556 5_575
N34 Cd1 S11 88.15(8) 2_574 5_575
N34 Cd1 S11 88.15(8) 6_556 .
N34 Cd1 S11 91.85(8) 2_574 .
S11 Cd1 S11 180 5_575 .
N34 Cd1 S13 87.92(8) 6_556 5_575
N34 Cd1 S13 92.08(8) 2_574 5_575
S11 Cd1 S13 67.99(3) 5_575 5_575
S11 Cd1 S13 112.01(3) . 5_575
N34 Cd1 S13 92.08(8) 6_556 .
N34 Cd1 S13 87.92(8) 2_574 .
S11 Cd1 S13 112.01(3) 5_575 .
S11 Cd1 S13 67.99(3) . .
S13 Cd1 S13 180 5_575 .
C12 S11 Cd1 87.32(12) . .
C12 S13 Cd1 84.80(12) . .
C12 N14 C21 123.6(3) . .
C12 N14 C31 122.5(3) . .
C21 N14 C31 113.9(3) . .
N14 C12 S13 120.5(3) . .
N14 C12 S11 119.9(3) . .
S13 C12 S11 119.5(2) . .
N14 C21 C22 111.7(3) . .
C23 C22 C21 128.6(3) . .
C23 C22 S26 110.2(3) . .
C21 C22 S26 121.1(3) . .
C22 C23 C24 112.2(4) . .
C25 C24 C23 113.2(4) . .
C24 C25 S26 111.9(4) . .
C25 S26 C22 92.4(2) . .
N14 C31 C32 110.6(3) . .
C33 C32 C37 117.6(3) . .
C33 C32 C31 120.4(4) . .
C37 C32 C31 122.0(3) . .
N34 C33 C32 125.0(4) . .
C35 N34 C33 116.2(4) . .
C35 N34 Cd1 123.2(2) . 2_575
C33 N34 Cd1 120.3(3) . 2_575
N34 C35 C36 124.0(3) . .
C35 C36 C37 119.3(4) . .
C36 C37 C32 117.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N34 2.502(3) 6_556
Cd1 N34 2.502(3) 2_574
Cd1 S11 2.6143(9) 5_575
Cd1 S11 2.6143(9) .
Cd1 S13 2.6942(10) 5_575
Cd1 S13 2.6942(10) .
S11 C12 1.719(3) .
S13 C12 1.717(3) .
N14 C12 1.341(4) .
N14 C21 1.465(4) .
N14 C31 1.473(4) .
C21 C22 1.497(5) .
C22 C23 1.377(5) .
C22 S26 1.712(4) .
C23 C24 1.401(6) .
C24 C25 1.345(6) .
C25 S26 1.686(5) .
C31 C32 1.508(4) .
C32 C33 1.382(5) .
C32 C37 1.399(5) .
C33 N34 1.334(4) .
N34 C35 1.325(5) .
N34 Cd1 2.502(3) 2_575
C35 C36 1.381(5) .
C36 C37 1.382(5) .
