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#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/71/2227143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2227143
loop_
_publ_author_name
'Fettouhi, Mohammed'
'Riaz Malik, Muhammad'
'Ali, Saqib'
'A. Isab, Anvarhusein'
'Ahmad, Saeed'
_publ_section_title
;
 Dicyanidobis(thiourea-κS)cadmium(II) monohydrate
;
_journal_coeditor_code           ZL2290
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m997
_journal_paper_doi               10.1107/S1600536810028710
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C N)2 (C H4 N2 S)2], H2 O'
_chemical_formula_moiety         'C4 H8 Cd N6 S2, H2 O'
_chemical_formula_sum            'C4 H10 Cd N6 O S2'
_chemical_formula_weight         334.70
_chemical_name_systematic
;
Dicyanidobis(thiourea-κS)cadmium(II) monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 98.7380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5955(6)
_cell_length_b                   4.0782(3)
_cell_length_c                   13.4127(8)
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.29
_cell_volume                     572.84(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7211
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.6142
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.735
_refine_ls_extinction_coef       0.072(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_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)+(0.0181P)²+0.3434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                1376
_reflns_number_total             1430
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2227143
_cod_database_fobs_code          2227143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.2500 -0.06581(5) 0.2500 0.03756(9) Uani d S 1 . .
S S1 0.35766(4) 0.31297(11) 0.39821(3) 0.03220(11) Uani d . 1 . .
C C1 0.06927(16) -0.2357(5) 0.29604(12) 0.0340(3) Uani d . 1 . .
C C2 0.28176(16) 0.2070(4) 0.49904(12) 0.0322(3) Uani d . 1 . .
N N1 -0.02293(17) -0.3264(6) 0.31974(14) 0.0499(4) Uani d . 1 . .
N N2 0.16014(18) 0.2695(6) 0.49815(14) 0.0535(5) Uani d . 1 . .
N N3 0.3466(2) 0.0687(6) 0.57851(14) 0.0518(5) Uani d . 1 . .
O O1 0.7500 0.2524(6) 0.2500 0.0451(5) Uani d S 1 . .
H H1 0.811(3) 0.376(7) 0.267(2) 0.059(8) Uiso d . 1 . .
H H2 0.121(3) 0.355(8) 0.451(2) 0.068(9) Uiso d . 1 . .
H H3 0.127(3) 0.243(7) 0.551(2) 0.056(7) Uiso d . 1 . .
H H4 0.429(4) 0.021(8) 0.578(3) 0.078(10) Uiso d . 1 . .
H H5 0.313(3) 0.013(7) 0.619(3) 0.064(9) Uiso d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.02792(11) 0.05064(14) 0.03652(12) 0.000 0.01265(7) 0.000
S1 0.0315(2) 0.0395(2) 0.02651(18) -0.00063(16) 0.00713(14) 0.00102(16)
C1 0.0321(8) 0.0416(9) 0.0291(7) 0.0028(7) 0.0072(6) 0.0029(7)
C2 0.0352(8) 0.0371(8) 0.0249(7) -0.0004(7) 0.0063(6) -0.0031(6)
N1 0.0367(8) 0.0677(12) 0.0477(9) -0.0040(8) 0.0145(7) 0.0077(9)
N2 0.0403(9) 0.0892(16) 0.0338(8) 0.0155(10) 0.0148(7) 0.0124(9)
N3 0.0417(9) 0.0832(15) 0.0319(8) 0.0100(9) 0.0099(7) 0.0164(9)
O1 0.0373(10) 0.0563(13) 0.0423(10) 0.000 0.0076(8) 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Cd1 C1 2 . 143.47(10) ?
C1 Cd1 S1 2 . 95.76(4) ?
C1 Cd1 S1 . . 105.48(5) ?
C1 Cd1 S1 2 2 105.48(5) ?
C1 Cd1 S1 . 2 95.76(4) ?
S1 Cd1 S1 . 2 108.26(2) ?
C2 S1 Cd1 . . 104.11(6) ?
N1 C1 Cd1 . . 179.22(18) ?
N3 C2 N2 . . 119.05(18) ?
N3 C2 S1 . . 119.80(15) ?
N2 C2 S1 . . 121.13(14) ?
C2 N2 H2 . . 120(2) ?
C2 N2 H3 . . 120.4(19) ?
H2 N2 H3 . . 119(3) ?
C2 N3 H4 . . 119(2) ?
C2 N3 H5 . . 119(3) ?
H4 N3 H5 . . 122(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 C1 2 2.2108(17) ?
Cd1 C1 . 2.2108(17) ?
Cd1 S1 . 2.6363(5) ?
Cd1 S1 2 2.6363(5) ?
S1 C2 . 1.7300(17) ?
C1 N1 . 1.134(2) ?
C2 N3 . 1.305(2) ?
C2 N2 . 1.312(2) ?
N2 H2 . 0.78(3) ?
N2 H3 . 0.84(3) ?
N3 H4 . 0.90(4) ?
N3 H5 . 0.72(4) ?
O1 H1 . 0.83(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H5 O1 3_656 0.72(4) 2.26(4) 2.961(2) 166(3)
N3 H4 S1 3_656 0.90(4) 2.61(4) 3.470(2) 159(3)
N2 H3 N1 3_556 0.84(3) 2.22(3) 3.035(2) 163(3)
N2 H2 N1 1_565 0.78(3) 2.51(3) 3.286(3) 171(3)
O1 H1 N1 1_665 0.83(3) 2.16(3) 2.988(2) 176(3)
