#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020094.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_2020094
loop_
_publ_author_name
'Zhou, Lin'
'Wang, Hui-Ting'
_publ_section_title
;
 A two-dimensional cadmium(II) polymer based on nicotinic acid and
 thiocyanate ligands
;
_journal_coeditor_code           YO3012
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615015156
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (N C S)2 (C6 H5 N O2)2] , H2 O'
_chemical_formula_moiety         'C14 H12 Cd N4 O5 S2'
_chemical_formula_sum            'C14 H12 Cd N4 O5 S2'
_chemical_formula_weight         492.80
_chemical_name_systematic
;Poly[[bis(nicotinic acid-κN)di-μ-thiocyanato-κ²N:S;κ²S:N-cadmium(II)]
monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.174(5)
_cell_length_b                   9.850(2)
_cell_length_c                   7.6135(15)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.27
_cell_volume                     1811.2(6)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6122
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.473
_refine_ls_extinction_coef       0.0819(12)
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0300
_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)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1794
_reflns_number_total             2070
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yo3012sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020094
_cod_database_fobs_code          2020094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
Cd Cd1 0.2500 0.2500 1.0000 0.02973(12) Uani d S 1 2
S S1 0.31494(4) 0.70616(9) 0.80081(12) 0.0435(2) Uani d . 1 1
O O1 0.43099(13) 0.4946(4) 0.6234(5) 0.0754(9) Uani d D 1 1
H H1A 0.4511(18) 0.553(4) 0.578(6) 0.090 Uiso d D 1 1
O O2 0.48551(11) 0.3293(3) 0.5279(4) 0.0601(7) Uani d . 1 1
N N1 0.33088(10) 0.1962(3) 0.8535(3) 0.0319(5) Uani d . 1 1
N N2 0.26096(12) 0.4774(3) 0.9296(4) 0.0409(6) Uani d . 1 1
C C1 0.36200(13) 0.2910(4) 0.7766(4) 0.0352(6) Uani d . 1 1
H H1B 0.3506 0.3811 0.7806 0.042 Uiso calc R 1 1
C C2 0.40952(13) 0.2612(3) 0.6928(4) 0.0349(7) Uani d . 1 1
C C3 0.42573(14) 0.1251(4) 0.6869(5) 0.0434(8) Uani d . 1 1
H H3 0.4576 0.1004 0.6308 0.052 Uiso d R 1 1
C C4 0.39424(15) 0.0288(4) 0.7642(5) 0.0469(8) Uani d . 1 1
H H4 0.4045 -0.0621 0.7617 0.056 Uiso d R 1 1
C C5 0.34731(13) 0.0679(3) 0.8459(4) 0.0386(7) Uani d . 1 1
H H5 0.3261 0.0015 0.8980 0.046 Uiso d R 1 1
C C6 0.44482(13) 0.3656(4) 0.6082(5) 0.0428(8) Uani d . 1 1
C C7 0.28255(12) 0.5729(3) 0.8770(4) 0.0302(6) Uani d . 1 1
O O1W 0.5000 0.1570(6) 0.2500 0.127(2) Uani d SD 1 2
H H1W 0.486(4) 0.205(2) 0.328(8) 0.191 Uiso d D 1 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
N2 Cd1 N2 7_557 . 180.0
N2 Cd1 N1 7_557 7_557 90.16(10)
N2 Cd1 N1 . 7_557 89.84(10)
N2 Cd1 N1 7_557 . 89.84(10)
N2 Cd1 N1 . . 90.16(10)
N1 Cd1 N1 7_557 . 180.0
N2 Cd1 S1 7_557 4_546 88.52(8)
N2 Cd1 S1 . 4_546 91.48(7)
N1 Cd1 S1 7_557 4_546 88.49(7)
N1 Cd1 S1 . 4_546 91.51(7)
N2 Cd1 S1 7_557 6_566 91.48(8)
N2 Cd1 S1 . 6_566 88.52(7)
N1 Cd1 S1 7_557 6_566 91.51(7)
N1 Cd1 S1 . 6_566 88.49(7)
S1 Cd1 S1 4_546 6_566 180.0
C7 S1 Cd1 . 4_556 98.93(10)
C6 O1 H1A . . 118(4)
C5 N1 C1 . . 117.9(3)
C5 N1 Cd1 . . 119.5(2)
C1 N1 Cd1 . . 122.7(2)
C7 N2 Cd1 . . 157.4(3)
N1 C1 C2 . . 123.2(3)
N1 C1 H1B . . 118.4
C2 C1 H1B . . 118.4
C1 C2 C3 . . 117.5(3)
C1 C2 C6 . . 123.9(3)
C3 C2 C6 . . 118.6(3)
C4 C3 C2 . . 119.3(3)
C4 C3 H3 . . 120.3
C2 C3 H3 . . 120.3
C3 C4 C5 . . 119.2(3)
C3 C4 H4 . . 120.4
C5 C4 H4 . . 120.4
N1 C5 C4 . . 122.8(3)
N1 C5 H5 . . 118.6
C4 C5 H5 . . 118.6
O2 C6 O1 . . 122.2(3)
O2 C6 C2 . . 119.7(3)
O1 C6 C2 . . 118.1(3)
N2 C7 S1 . . 178.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N2 7_557 2.321(3)
Cd1 N2 . 2.321(3)
Cd1 N1 7_557 2.352(2)
Cd1 N1 . 2.352(2)
Cd1 S1 4_546 2.7550(12)
Cd1 S1 6_566 2.7550(12)
S1 C7 . 1.646(3)
S1 Cd1 4_556 2.7550(12)
O1 C6 . 1.321(5)
O1 H1A . 0.835(10)
O2 C6 . 1.233(4)
N1 C5 . 1.327(4)
N1 C1 . 1.349(4)
N2 C7 . 1.155(4)
C1 C2 . 1.369(4)
C1 H1B . 0.9300
C2 C3 . 1.398(5)
C2 C6 . 1.499(4)
C3 C4 . 1.365(5)
C3 H3 . 0.9299
C4 C5 . 1.372(5)
C4 H4 . 0.9301
C5 H5 . 0.9300
O1W H1W . 0.840(10)
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
O1 H1A O2 5_666 0.835(10) 2.111(15) 2.934(4) 169(5)
O1W H1W O2 . 0.840(10) 1.96(5) 2.746(5) 156(11)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N2 Cd1 N1 C5 7_557 1.0(2)
N2 Cd1 N1 C5 . -179.0(2)
N1 Cd1 N1 C5 7_557 15E1(10)
S1 Cd1 N1 C5 4_546 -87.5(2)
S1 Cd1 N1 C5 6_566 92.5(2)
N2 Cd1 N1 C1 7_557 -178.6(2)
N2 Cd1 N1 C1 . 1.4(2)
N1 Cd1 N1 C1 7_557 -3E1(10)
S1 Cd1 N1 C1 4_546 92.8(2)
S1 Cd1 N1 C1 6_566 -87.2(2)
N2 Cd1 N2 C7 7_557 -18E1(10)
N1 Cd1 N2 C7 7_557 171.7(7)
N1 Cd1 N2 C7 . -8.3(7)
S1 Cd1 N2 C7 4_546 -99.8(7)
S1 Cd1 N2 C7 6_566 80.2(7)
C5 N1 C1 C2 . -0.5(5)
Cd1 N1 C1 C2 . 179.2(2)
N1 C1 C2 C3 . 0.5(5)
N1 C1 C2 C6 . -179.4(3)
C1 C2 C3 C4 . -0.3(5)
C6 C2 C3 C4 . 179.6(3)
C2 C3 C4 C5 . 0.1(6)
C1 N1 C5 C4 . 0.2(5)
Cd1 N1 C5 C4 . -179.4(3)
C3 C4 C5 N1 . 0.0(6)
C1 C2 C6 O2 . -176.4(3)
C3 C2 C6 O2 . 3.7(5)
C1 C2 C6 O1 . 3.8(5)
C3 C2 C6 O1 . -176.1(3)
Cd1 N2 C7 S1 . -1(11)
Cd1 S1 C7 N2 4_556 111(10)
