#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/68/2226885.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_2226885
loop_
_publ_author_name
'Miao, Jian-Ying'
_publ_section_title
;
 Poly[[1-(2-pyridyl)ethanone-κ²N,O]di-μ₂-thiocyanato-κ²N:S;κ²S:N-cadmium(II)]
;
_journal_coeditor_code           HB5520
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m868
_journal_paper_doi               10.1107/S1600536810025225
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (N C S)2 (C7 H7 N O)]'
_chemical_formula_moiety         'C9 H7 Cd N3 O S2'
_chemical_formula_sum            'C9 H7 Cd N3 O S2'
_chemical_formula_weight         349.70
_chemical_name_systematic
;
Poly[[1-(2-pyridyl)ethanone-κ²N,O]di-μ₂-
thiocyanato-κ²N:S;κ²S:N-cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3511(12)
_cell_length_b                   7.6540(8)
_cell_length_c                   12.5636(12)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     1178.7(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7522
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0224
_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)+(0.0236P)²+0.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                2234
_reflns_number_total             2559
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5520.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226885
_cod_database_fobs_code          2226885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 1.056450(14) 0.09491(3) 0.785436(13) 0.03489(7) Uani d . 1 . .
N N1 0.95994(16) 0.3107(3) 0.68209(16) 0.0364(5) Uani d . 1 . .
N N2 1.2939(2) -0.2353(4) 0.67082(19) 0.0543(7) Uani d . 1 . .
N N3 1.0159(2) -0.1892(3) 1.06320(18) 0.0517(6) Uani d . 1 . .
O O1 0.87057(15) -0.0002(3) 0.71826(16) 0.0502(5) Uani d . 1 . .
S S1 1.12429(5) -0.00856(10) 0.59676(5) 0.04115(16) Uani d . 1 . .
S S2 1.10322(6) -0.21406(10) 0.86912(5) 0.04669(18) Uani d . 1 . .
C C1 1.0029(2) 0.4653(4) 0.6646(2) 0.0477(7) Uani d . 1 . .
H H1 1.0753 0.4858 0.6914 0.057 Uiso calc R 1 . .
C C2 0.9446(3) 0.5976(4) 0.6082(3) 0.0598(8) Uani d . 1 . .
H H2 0.9771 0.7048 0.5975 0.072 Uiso calc R 1 . .
C C3 0.8386(3) 0.5672(4) 0.5688(3) 0.0596(9) Uani d . 1 . .
H H3 0.7976 0.6539 0.5308 0.072 Uiso calc R 1 . .
C C4 0.7924(2) 0.4074(4) 0.5857(2) 0.0488(7) Uani d . 1 . .
H H4 0.7201 0.3851 0.5592 0.059 Uiso calc R 1 . .
C C5 0.8547(2) 0.2807(3) 0.64241(18) 0.0353(5) Uani d . 1 . .
C C6 0.8117(2) 0.1048(4) 0.6665(2) 0.0401(6) Uani d . 1 . .
C C7 0.6955(2) 0.0612(4) 0.6271(2) 0.0562(8) Uani d . 1 . .
H H7A 0.6826 0.0793 0.5510 0.084 Uiso calc R 1 . .
H H7B 0.6479 0.1352 0.6620 0.084 Uiso calc R 1 . .
H H7C 0.6816 -0.0588 0.6430 0.084 Uiso calc R 1 . .
C C8 1.2247(2) -0.1410(4) 0.64196(19) 0.0365(6) Uani d . 1 . .
C C9 1.0505(2) -0.1971(3) 0.9824(2) 0.0366(5) Uani d . 1 . .
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cd1 N3 2_756 3_757 90.44(9) ?
N2 Cd1 N1 2_756 . 94.28(9) n
N3 Cd1 N1 3_757 . 90.80(8) n
N2 Cd1 O1 2_756 . 162.00(9) n
N3 Cd1 O1 3_757 . 86.32(8) n
N1 Cd1 O1 . . 68.10(7) n
N2 Cd1 S2 2_756 . 106.62(7) n
N3 Cd1 S2 3_757 . 92.30(6) n
N1 Cd1 S2 . . 158.83(6) n
O1 Cd1 S2 . . 91.21(5) n
N2 Cd1 S1 2_756 . 92.80(6) n
N3 Cd1 S1 3_757 . 174.86(6) n
N1 Cd1 S1 . . 84.98(5) n
O1 Cd1 S1 . . 89.38(5) n
S2 Cd1 S1 . . 90.60(2) n
C1 N1 C5 . . 118.4(2) ?
C1 N1 Cd1 . . 122.40(18) ?
C5 N1 Cd1 . . 119.10(17) ?
C8 N2 Cd1 . 2_746 173.0(2) ?
C9 N3 Cd1 . 3_757 164.7(2) ?
C6 O1 Cd1 . . 117.39(18) ?
C8 S1 Cd1 . . 100.23(9) ?
C9 S2 Cd1 . . 100.65(9) ?
N1 C1 C2 . . 122.9(3) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C3 C2 C1 . . 118.5(3) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C2 C3 C4 . . 119.6(3) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 121.3(3) ?
N1 C5 C6 . . 115.4(2) ?
C4 C5 C6 . . 123.3(2) ?
O1 C6 C5 . . 120.0(2) ?
O1 C6 C7 . . 121.1(3) ?
C5 C6 C7 . . 119.0(2) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 S1 . . 178.2(3) ?
N3 C9 S2 . . 177.8(2) ?
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 N2 2_756 2.271(2) y
Cd1 N3 3_757 2.314(2) y
Cd1 N1 . 2.336(2) y
Cd1 O1 . 2.4571(19) y
Cd1 S2 . 2.6235(8) y
Cd1 S1 . 2.7269(7) y
N1 C1 . 1.326(4) ?
N1 C5 . 1.353(3) ?
N2 C8 . 1.143(3) ?
N2 Cd1 2_746 2.271(2) ?
N3 C9 . 1.149(3) ?
N3 Cd1 3_757 2.314(2) ?
O1 C6 . 1.217(3) ?
S1 C8 . 1.648(3) ?
S2 C9 . 1.642(3) ?
C1 C2 . 1.386(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.362(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.492(4) ?
C6 C7 . 1.497(4) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
