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#$Date: 2016-03-25 14:08:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179881 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017723.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_7017723
loop_
_publ_author_name
'Jess, Inke'
'Boeckmann, Jan'
'Näther, Christian'
_publ_section_title
;
 New cadmium thio- and selenocyanato coordination compounds: structural
 snapshots on the reaction pathway to more condensed anionic networks.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              228
_journal_page_last               236
_journal_paper_doi               10.1039/c1dt11377a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C14 H8 Cd3 N10 S6'
_chemical_formula_sum            'C14 H8 Cd3 N10 S6'
_chemical_formula_weight         845.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.162(5)
_cell_angle_beta                 91.352(5)
_cell_angle_gamma                103.857(5)
_cell_formula_units_Z            1
_cell_length_a                   6.9128(4)
_cell_length_b                   9.2461(6)
_cell_length_c                   10.6609(7)
_cell_measurement_temperature    293(2)
_cell_volume                     625.04(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (STOE, 2008)'
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0190
_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)+(0.0207P)²+0.2013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                2761
_reflns_number_total             2980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11377a.txt
_cod_data_source_block           cd62
_cod_database_code               7017723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.5000 0.5000 0.03323(7) Uani 1 2 d S
Cd2 Cd 0.0000 0.0000 0.0000 0.03510(7) Uani 1 2 d S
Cd3 Cd 0.5000 0.5000 0.0000 0.03064(7) Uani 1 2 d S
S1 S 0.32033(9) 0.74957(7) 0.60476(5) 0.04093(13) Uani 1 1 d .
C1 C 0.2437(3) 0.8345(2) 0.7474(2) 0.0333(4) Uani 1 1 d .
N1 N 0.1910(3) 0.8957(2) 0.8471(2) 0.0452(5) Uani 1 1 d .
S2 S 0.32706(8) 0.26203(6) 0.09725(5) 0.03633(12) Uani 1 1 d .
C2 C 0.2339(3) 0.3642(2) 0.2264(2) 0.0345(4) Uani 1 1 d .
N2 N 0.1706(4) 0.4338(3) 0.3179(2) 0.0500(5) Uani 1 1 d .
S3 S 0.12315(11) -0.11156(7) 0.18645(6) 0.04653(14) Uani 1 1 d .
C3 C 0.1975(3) -0.2650(3) 0.0994(2) 0.0351(4) Uani 1 1 d .
N3 N 0.2529(3) -0.3733(3) 0.0421(2) 0.0460(5) Uani 1 1 d .
N11 N 0.1553(3) 0.3540(2) 0.59651(17) 0.0366(4) Uani 1 1 d .
C11 C 0.2389(3) 0.4161(2) 0.72145(19) 0.0351(4) Uani 1 1 d .
H11 H 0.2188 0.5128 0.7710 0.042 Uiso 1 1 calc R
N12 N 0.3484(3) 0.3523(2) 0.78156(16) 0.0323(4) Uani 1 1 d .
C12 C 0.3719(3) 0.2115(3) 0.7106(2) 0.0378(5) Uani 1 1 d .
H12 H 0.4467 0.1626 0.7497 0.045 Uiso 1 1 calc R
C13 C 0.2883(4) 0.1372(3) 0.5814(2) 0.0405(5) Uani 1 1 d .
H13 H 0.3033 0.0385 0.5328 0.049 Uiso 1 1 calc R
C14 C 0.1819(4) 0.2144(3) 0.5268(2) 0.0395(5) Uani 1 1 d .
H14 H 0.1267 0.1680 0.4387 0.047 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
N2 Cd1 N2 180.000(1) . 2_566
N2 Cd1 N11 89.63(8) . .
N2 Cd1 N11 90.37(8) 2_566 .
N2 Cd1 N11 90.37(8) . 2_566
N2 Cd1 N11 89.63(8) 2_566 2_566
N11 Cd1 N11 180.00(7) . 2_566
N2 Cd1 S1 93.56(6) . 2_566
N2 Cd1 S1 86.44(6) 2_566 2_566
N11 Cd1 S1 91.64(5) . 2_566
N11 Cd1 S1 88.36(5) 2_566 2_566
N2 Cd1 S1 86.44(6) . .
N2 Cd1 S1 93.56(6) 2_566 .
N11 Cd1 S1 88.36(5) . .
N11 Cd1 S1 91.64(5) 2_566 .
S1 Cd1 S1 180.00(2) 2_566 .
N1 Cd2 N1 180.00(9) 2_566 1_544
N1 Cd2 S3 84.78(6) 2_566 .
N1 Cd2 S3 95.22(6) 1_544 .
N1 Cd2 S3 95.22(6) 2_566 2
N1 Cd2 S3 84.78(6) 1_544 2
S3 Cd2 S3 180.00(2) . 2
N1 Cd2 S2 87.15(5) 2_566 2
N1 Cd2 S2 92.85(5) 1_544 2
S3 Cd2 S2 91.95(2) . 2
S3 Cd2 S2 88.05(2) 2 2
N1 Cd2 S2 92.85(5) 2_566 .
N1 Cd2 S2 87.15(5) 1_544 .
S3 Cd2 S2 88.05(2) . .
S3 Cd2 S2 91.95(2) 2 .
S2 Cd2 S2 180.00(3) 2 .
N3 Cd3 N3 180.0 2_655 1_565
N3 Cd3 N12 88.29(7) 2_655 1_554
N3 Cd3 N12 91.71(7) 1_565 1_554
N3 Cd3 N12 91.71(7) 2_655 2_666
N3 Cd3 N12 88.29(7) 1_565 2_666
N12 Cd3 N12 180.00(5) 1_554 2_666
N3 Cd3 S2 84.01(6) 2_655 .
N3 Cd3 S2 95.99(6) 1_565 .
N12 Cd3 S2 92.61(4) 1_554 .
N12 Cd3 S2 87.39(4) 2_666 .
N3 Cd3 S2 95.99(6) 2_655 2_665
N3 Cd3 S2 84.01(6) 1_565 2_665
N12 Cd3 S2 87.39(4) 1_554 2_665
N12 Cd3 S2 92.61(4) 2_666 2_665
S2 Cd3 S2 180.0 . 2_665
C1 S1 Cd1 100.13(8) . .
N1 C1 S1 179.2(2) . .
C1 N1 Cd2 162.0(2) . 1_566
C2 S2 Cd3 99.40(8) . .
C2 S2 Cd2 99.01(8) . .
Cd3 S2 Cd2 132.46(2) . .
N2 C2 S2 178.5(2) . .
C2 N2 Cd1 163.3(2) . .
C3 S3 Cd2 103.61(8) . .
N3 C3 S3 177.6(2) . .
C3 N3 Cd3 150.51(18) . 1_545
C11 N11 C14 116.84(18) . .
C11 N11 Cd1 120.39(14) . .
C14 N11 Cd1 122.43(13) . .
N12 C11 N11 125.64(19) . .
C11 N12 C12 116.73(17) . .
C11 N12 Cd3 118.11(13) . 1_556
C12 N12 Cd3 125.09(13) . 1_556
N12 C12 C13 121.67(19) . .
C14 C13 C12 117.3(2) . .
N11 C14 C13 121.79(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.291(2) .
Cd1 N2 2.291(2) 2_566
Cd1 N11 2.3542(17) .
Cd1 N11 2.3542(17) 2_566
Cd1 S1 2.7027(6) 2_566
Cd1 S1 2.7027(6) .
Cd2 N1 2.2499(19) 2_566
Cd2 N1 2.2499(19) 1_544
Cd2 S3 2.7127(6) .
Cd2 S3 2.7127(6) 2
Cd2 S2 2.7849(6) 2
Cd2 S2 2.7849(6) .
Cd3 N3 2.271(2) 2_655
Cd3 N3 2.271(2) 1_565
Cd3 N12 2.3671(16) 1_554
Cd3 N12 2.3671(16) 2_666
Cd3 S2 2.7507(6) .
Cd3 S2 2.7507(6) 2_665
S1 C1 1.644(2) .
C1 N1 1.151(3) .
N1 Cd2 2.2499(19) 1_566
S2 C2 1.651(2) .
C2 N2 1.149(3) .
S3 C3 1.640(2) .
C3 N3 1.155(3) .
N3 Cd3 2.271(2) 1_545
N11 C11 1.329(3) .
N11 C14 1.332(3) .
C11 N12 1.326(3) .
N12 C12 1.337(3) .
N12 Cd3 2.3671(16) 1_556
C12 C13 1.373(3) .
C13 C14 1.371(3) .
