#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017726.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_7017726
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         'C10 H8 Cd N6 S2'
_chemical_formula_sum            'C10 H8 Cd N6 S2'
_chemical_formula_weight         388.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m 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                   10.0015(6)
_cell_length_b                   15.6680(7)
_cell_length_c                   8.6696(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1358.56(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7848
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (STOE, 2008)'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0485
_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)+(0.0382P)²+0.8555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                795
_reflns_number_total             967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11377a.txt
_cod_data_source_block           cd11
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7017726
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, 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 0.5000 0.0000 0.03335(17) Uani 1 4 d S
N1 N 0.0000 0.3912(4) 0.1647(6) 0.0496(13) Uani 1 2 d S
C1 C 0.0000 0.3785(4) 0.2958(7) 0.0383(12) Uani 1 2 d S
S1 S 0.0000 0.35891(15) 0.47668(18) 0.0636(5) Uani 1 2 d S
N11 N 0.1684(3) 0.5736(2) 0.1506(4) 0.0405(7) Uani 1 1 d .
C11 C 0.1729(4) 0.6591(3) 0.1481(5) 0.0418(9) Uani 1 1 d .
H11 H 0.1224 0.6885 0.0753 0.050 Uiso 1 1 calc R
C12 C 0.2500 0.7044(4) 0.2500 0.0451(13) Uani 1 2 d S
H12 H 0.2500 0.7637 0.2500 0.054 Uiso 1 2 calc SR
C13 C 0.2500 0.5352(4) 0.2500 0.0424(12) Uani 1 2 d S
H13 H 0.2500 0.4758 0.2500 0.051 Uiso 1 2 calc SR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0322(2) 0.0393(3) 0.0285(2) 0.0020(3) 0.000 0.000
N1 0.055(3) 0.049(3) 0.045(3) 0.011(2) 0.000 0.000
C1 0.038(3) 0.030(3) 0.047(3) 0.004(2) 0.000 0.000
S1 0.0891(13) 0.0705(11) 0.0310(8) 0.0043(7) 0.000 0.000
N11 0.0334(16) 0.0442(18) 0.0438(18) 0.0016(15) -0.0057(14) -0.0003(14)
C11 0.038(2) 0.043(2) 0.045(2) 0.0057(17) -0.0059(17) 0.0008(17)
C12 0.042(3) 0.034(3) 0.059(4) 0.000 0.000(3) 0.000
C13 0.037(3) 0.041(3) 0.049(3) 0.000 -0.008(3) 0.000
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
N1 Cd1 N1 180.0(3) 9_565 .
N1 Cd1 N11 91.08(14) 9_565 9_565
N1 Cd1 N11 88.92(14) . 9_565
N1 Cd1 N11 88.92(14) 9_565 .
N1 Cd1 N11 91.08(14) . .
N11 Cd1 N11 180.0(2) 9_565 .
N1 Cd1 N11 91.08(14) 9_565 3_565
N1 Cd1 N11 88.92(14) . 3_565
N11 Cd1 N11 88.07(17) 9_565 3_565
N11 Cd1 N11 91.93(17) . 3_565
N1 Cd1 N11 88.92(14) 9_565 11
N1 Cd1 N11 91.08(14) . 11
N11 Cd1 N11 91.93(17) 9_565 11
N11 Cd1 N11 88.07(17) . 11
N11 Cd1 N11 180.0 3_565 11
C1 N1 Cd1 139.9(5) . .
N1 C1 S1 178.9(6) . .
C13 N11 C11 116.2(4) . .
C13 N11 Cd1 124.0(3) . .
C11 N11 Cd1 119.3(3) . .
N11 C11 C12 121.7(4) . .
C11 C12 C11 117.7(6) . 8_545
N11 C13 N11 126.2(6) 8_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.224(5) 9_565
Cd1 N1 2.224(5) .
Cd1 N11 2.423(3) 9_565
Cd1 N11 2.423(3) .
Cd1 N11 2.423(3) 3_565
Cd1 N11 2.423(3) 11
N1 C1 1.154(8) .
C1 S1 1.598(6) .
N11 C13 1.331(5) .
N11 C11 1.341(6) .
C11 C12 1.370(5) .
C12 C11 1.370(5) 8_545
C13 N11 1.331(5) 8_545
