#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238915.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_2238915
loop_
_publ_author_name
'You, Ming-Hua'
'Li, Fo-Jun'
'Yang, Xiao-Ping'
'Lin, Xu-Xiang'
'Ye, Hua-Yan'
_publ_section_title
;
 Poly[[(μ₂-4,4'-bipyridyl-κ²N:N')bis{μ₂-N-[2-(2-hydroxybenzoyl)carbamothioyl]acetamidato-κ⁴O,N,O':S}bis(nitrato-κ²O,O')dicadmium]
 dimethylformamide tetrasolvate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_page_last               m648
_journal_paper_doi               10.1107/S1600536813030055
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cd2 (C10 H10 N3 O3 S)2 (C10 H8 N2) (N O3)2], 4C3 H7 N O'
_chemical_formula_moiety         'C30 H28 Cd2 N10 O12 S2, 4(C3 H7 N O)'
_chemical_formula_sum            'C42 H56 Cd2 N14 O16 S2'
_chemical_formula_weight         1301.93
_chemical_name_systematic
'Poly[[(μ₂-4,4'-bipyridyl-κ²N:N')bis{μ₂-N-[2-(2-hydroxybenzoyl)carbamothioyl]acetamidato-κ⁴O,N,O':S}bis(nitrato-κ²O,O')dicadmium] dimethylformamide tetrasolvate]'
_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                 110.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.831(3)
_cell_length_b                   15.280(3)
_cell_length_c                   14.363(3)
_cell_measurement_reflns_used    10007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.0294
_cell_volume                     2842.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0599
_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)+(0.0474P)²+4.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4753
_reflns_number_total             4980
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5087.cif
_cod_data_source_block           I
_cod_original_cell_volume        2842.4(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238915
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_symmetry_multiplicity
Cd Cd1 0.93079(3) 0.13619(3) 0.35688(3) 0.05085(16) Uani d . 1 1
N N4 0.9607(3) 0.2863(3) 0.3953(4) 0.0603(11) Uani d . 1 1
O O2 0.8129(3) 0.1541(3) 0.4400(3) 0.0618(10) Uani d . 1 1
C C4 0.8420(4) 0.1339(3) 0.5294(4) 0.0520(12) Uani d . 1 1
N N2 1.0120(3) 0.1051(3) 0.5329(3) 0.0482(10) Uani d . 1 1
C C6 0.7984(5) 0.1324(4) 0.6899(5) 0.0704(17) Uani d . 1 1
O O4 0.7810(3) 0.1911(3) 0.2065(3) 0.0824(13) Uani d . 1 1
C C5 0.7705(4) 0.1409(4) 0.5870(5) 0.0631(15) Uani d . 1 1
O O6 0.8984(3) 0.1126(4) 0.7441(3) 0.0897(15) Uani d . 1 1
H H6 0.9043 0.1049 0.8024 0.108 Uiso calc R 1 1
O O5 0.8031(4) 0.2180(5) 0.0673(4) 0.118(2) Uani d . 1 1
N N5 0.8361(4) 0.1955(4) 0.1550(4) 0.0747(14) Uani d . 1 1
O O3 0.9307(3) 0.1752(4) 0.1959(3) 0.0837(13) Uani d . 1 1
C C7 0.7240(6) 0.1425(6) 0.7354(6) 0.097(2) Uani d . 1 1
H H7 0.7435 0.1375 0.8041 0.116 Uiso calc R 1 1
C C10 0.6671(5) 0.1583(6) 0.5319(6) 0.094(2) Uani d . 1 1
H H10 0.6465 0.1641 0.4632 0.113 Uiso calc R 1 1
C C8 0.6238(7) 0.1596(8) 0.6796(8) 0.129(4) Uani d . 1 1
H H8 0.5750 0.1662 0.7101 0.154 Uiso calc R 1 1
C C9 0.5949(6) 0.1669(8) 0.5777(8) 0.131(4) Uani d . 1 1
H H9 0.5262 0.1778 0.5395 0.157 Uiso calc R 1 1
O O1 1.1075(3) 0.1222(3) 0.3888(3) 0.0616(10) Uani d . 1 1
N N1 1.1819(3) 0.0725(3) 0.5489(3) 0.0519(10) Uani d . 1 1
H H1 1.2402 0.0541 0.5895 0.062 Uiso calc R 1 1
N N3 0.9386(3) 0.1056(3) 0.5792(3) 0.0510(10) Uani d . 1 1
H H3 0.9551 0.0879 0.6396 0.061 Uiso calc R 1 1
C C3 1.1007(4) 0.0711(3) 0.5871(4) 0.0470(11) Uani d . 1 1
C C13 0.9920(4) 0.4559(3) 0.4777(4) 0.0540(12) Uani d . 1 1
C C2 1.1834(4) 0.0978(4) 0.4592(4) 0.0542(13) Uani d . 1 1
N N6 0.5321(4) 0.1122(4) 0.2567(5) 0.0908(18) Uani d . 1 1
C C15 0.8837(5) 0.3441(4) 0.3760(5) 0.0714(17) Uani d . 1 1
H H15 0.8182 0.3272 0.3343 0.086 Uiso calc R 1 1
C C14 0.8962(4) 0.4273(4) 0.4146(5) 0.0675(16) Uani d . 1 1
H H14 0.8398 0.4649 0.3983 0.081 Uiso calc R 1 1
C C16 0.6130(4) 0.0601(5) 0.2860(5) 0.0717(17) Uani d . 1 1
H H16 0.6719 0.0790 0.2747 0.086 Uiso calc R 1 1
C C11 1.0539(5) 0.3136(4) 0.4533(6) 0.089(2) Uani d . 1 1
H H11 1.1093 0.2752 0.4667 0.107 Uiso calc R 1 1
C C12 1.0716(5) 0.3966(4) 0.4944(6) 0.093(2) Uani d . 1 1
H H12 1.1383 0.4126 0.5340 0.111 Uiso calc R 1 1
C C17 0.5353(8) 0.1979(6) 0.2137(8) 0.126(3) Uani d . 1 1
H H17A 0.6029 0.2080 0.2114 0.189 Uiso calc R 1 1
H H17B 0.5198 0.2422 0.2538 0.189 Uiso calc R 1 1
H H17C 0.4852 0.2002 0.1476 0.189 Uiso calc R 1 1
C C18 0.4398(7) 0.0860(10) 0.2729(12) 0.218(8) Uani d . 1 1
H H18A 0.4575 0.0504 0.3316 0.327 Uiso calc R 1 1
H H18B 0.3970 0.0529 0.2167 0.327 Uiso calc R 1 1
H H18C 0.4030 0.1369 0.2811 0.327 Uiso calc R 1 1
O O7 0.6180(3) -0.0114(4) 0.3271(4) 0.0868(14) Uani d . 1 1
C C1 1.2880(4) 0.0956(5) 0.4484(5) 0.0683(16) Uani d . 1 1
H H1A 1.2857 0.0572 0.3948 0.103 Uiso calc R 1 1
H H1B 1.3385 0.0748 0.5091 0.103 Uiso calc R 1 1
H H1C 1.3062 0.1535 0.4344 0.103 Uiso calc R 1 1
S S1 1.12907(10) 0.02354(9) 0.70412(10) 0.0547(3) Uani d . 1 1
N N7 0.5920(7) 0.3996(9) 0.5419(6) 0.167(4) Uani d . 1 1
C C20 0.6425(12) 0.4109(13) 0.4690(11) 0.249(9) Uani d . 1 1
H H20A 0.5981 0.3896 0.4055 0.374 Uiso calc R 1 1
H H20B 0.7062 0.3788 0.4899 0.374 Uiso calc R 1 1
H H20C 0.6565 0.4719 0.4637 0.374 Uiso calc R 1 1
C C21 0.6531(8) 0.3997(10) 0.6491(8) 0.169(5) Uani d . 1 1
H H21A 0.6078 0.3928 0.6862 0.253 Uiso calc R 1 1
H H21B 0.6897 0.4541 0.6668 0.253 Uiso calc R 1 1
H H21C 0.7016 0.3522 0.6641 0.253 Uiso calc R 1 1
O O8 0.4333(8) 0.3831(12) 0.4272(6) 0.334(11) Uani d . 1 1
C C19 0.4931(10) 0.3835(13) 0.5125(8) 0.235(10) Uani d . 1 1
H H19 0.4658 0.3713 0.5617 0.282 Uiso calc R 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_3
_geom_angle
O1 Cd1 O2 . 140.93(13)
O1 Cd1 N4 . 87.55(15)
O2 Cd1 N4 . 82.21(15)
O1 Cd1 O3 . 81.83(14)
O2 Cd1 O3 . 134.28(14)
N4 Cd1 O3 . 85.65(18)
O1 Cd1 N2 . 72.96(13)
O2 Cd1 N2 . 69.13(13)
N4 Cd1 N2 . 88.16(15)
O3 Cd1 N2 . 154.27(14)
O1 Cd1 O4 . 132.81(14)
O2 Cd1 O4 . 83.67(14)
N4 Cd1 O4 . 84.38(16)
O3 Cd1 O4 . 51.27(14)
N2 Cd1 O4 . 152.53(14)
O1 Cd1 S1 3_756 99.58(10)
O2 Cd1 S1 3_756 94.80(10)
N4 Cd1 S1 3_756 171.58(11)
O3 Cd1 S1 3_756 90.91(14)
N2 Cd1 S1 3_756 98.16(10)
O4 Cd1 S1 3_756 87.47(12)
C11 N4 C15 . 116.7(5)
C11 N4 Cd1 . 120.1(4)
C15 N4 Cd1 . 122.1(4)
C4 O2 Cd1 . 117.7(3)
O2 C4 N3 . 122.0(5)
O2 C4 C5 . 121.0(5)
N3 C4 C5 . 117.0(5)
C3 N2 N3 . 114.0(4)
C3 N2 Cd1 . 133.8(3)
N3 N2 Cd1 . 110.3(3)
O6 C6 C5 . 118.2(5)
O6 C6 C7 . 121.3(7)
C5 C6 C7 . 120.4(6)
N5 O4 Cd1 . 92.1(3)
C10 C5 C6 . 117.7(6)
C10 C5 C4 . 116.4(6)
C6 C5 C4 . 125.9(5)
C6 O6 H6 . 109.5
O5 N5 O4 . 123.0(6)
O5 N5 O3 . 119.6(6)
O4 N5 O3 . 117.4(5)
N5 O3 Cd1 . 99.2(3)
C8 C7 C6 . 120.5(8)
C8 C7 H7 . 119.8
C6 C7 H7 . 119.8
C9 C10 C5 . 121.1(8)
C9 C10 H10 . 119.4
C5 C10 H10 . 119.4
C7 C8 C9 . 119.8(7)
C7 C8 H8 . 120.1
C9 C8 H8 . 120.1
C8 C9 C10 . 120.6(8)
C8 C9 H9 . 119.7
C10 C9 H9 . 119.7
C2 O1 Cd1 . 136.2(4)
C2 N1 C3 . 130.9(4)
C2 N1 H1 . 114.6
C3 N1 H1 . 114.6
C4 N3 N2 . 120.1(4)
C4 N3 H3 . 119.9
N2 N3 H3 . 119.9
N2 C3 N1 . 118.1(5)
N2 C3 S1 . 125.9(4)
N1 C3 S1 . 116.1(3)
C12 C13 C14 . 115.3(5)
C12 C13 C13 3_766 122.4(6)
C14 C13 C13 3_766 122.3(6)
O1 C2 N1 . 125.1(5)
O1 C2 C1 . 119.6(5)
N1 C2 C1 . 115.3(5)
C16 N6 C18 . 119.0(8)
C16 N6 C17 . 122.1(7)
C18 N6 C17 . 118.8(7)
N4 C15 C14 . 123.3(5)
N4 C15 H15 . 118.3
C14 C15 H15 . 118.3
C15 C14 C13 . 120.8(5)
C15 C14 H14 . 119.6
C13 C14 H14 . 119.6
O7 C16 N6 . 126.0(6)
O7 C16 H16 . 117.0
N6 C16 H16 . 117.0
N4 C11 C12 . 122.8(6)
N4 C11 H11 . 118.6
C12 C11 H11 . 118.6
C13 C12 C11 . 121.1(5)
C13 C12 H12 . 119.5
C11 C12 H12 . 119.5
N6 C17 H17A . 109.5
N6 C17 H17B . 109.5
H17A C17 H17B . 109.5
N6 C17 H17C . 109.5
H17A C17 H17C . 109.5
H17B C17 H17C . 109.5
N6 C18 H18A . 109.5
N6 C18 H18B . 109.5
H18A C18 H18B . 109.5
N6 C18 H18C . 109.5
H18A C18 H18C . 109.5
H18B C18 H18C . 109.5
C2 C1 H1A . 109.5
C2 C1 H1B . 109.5
H1A C1 H1B . 109.5
C2 C1 H1C . 109.5
H1A C1 H1C . 109.5
H1B C1 H1C . 109.5
C3 S1 Cd1 3_756 97.32(16)
C19 N7 C20 . 120.1(10)
C19 N7 C21 . 119.3(9)
C20 N7 C21 . 120.4(10)
N7 C20 H20A . 109.5
N7 C20 H20B . 109.5
H20A C20 H20B . 109.5
N7 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
N7 C21 H21A . 109.5
N7 C21 H21B . 109.5
H21A C21 H21B . 109.5
N7 C21 H21C . 109.5
H21A C21 H21C . 109.5
H21B C21 H21C . 109.5
O8 C19 N7 . 126.4(11)
O8 C19 H19 . 116.8
N7 C19 H19 . 116.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.332(4)
Cd1 O2 . 2.350(4)
Cd1 N4 . 2.362(5)
Cd1 O3 . 2.387(4)
Cd1 N2 . 2.426(4)
Cd1 O4 . 2.553(5)
Cd1 S1 3_756 2.6270(15)
N4 C11 . 1.332(7)
N4 C15 . 1.336(7)
O2 C4 . 1.242(7)
C4 N3 . 1.346(6)
C4 C5 . 1.499(8)
N2 C3 . 1.307(6)
N2 N3 . 1.396(5)
C6 O6 . 1.361(8)
C6 C5 . 1.397(9)
C6 C7 . 1.408(9)
O4 N5 . 1.237(6)
C5 C10 . 1.395(9)
O6 H6 . 0.8200
O5 N5 . 1.229(7)
N5 O3 . 1.270(6)
C7 C8 . 1.361(12)
C7 H7 . 0.9300
C10 C9 . 1.382(10)
C10 H10 . 0.9300
C8 C9 . 1.380(12)
C8 H8 . 0.9300
C9 H9 . 0.9300
O1 C2 . 1.232(6)
N1 C2 . 1.352(7)
N1 C3 . 1.412(6)
N1 H1 . 0.8600
N3 H3 . 0.8600
C3 S1 . 1.745(5)
C13 C12 . 1.381(8)
C13 C14 . 1.388(7)
C13 C13 3_766 1.476(10)
C2 C1 . 1.509(7)
N6 C16 . 1.317(8)
N6 C18 . 1.433(10)
N6 C17 . 1.456(10)
C15 C14 . 1.373(8)
C15 H15 . 0.9300
C14 H14 . 0.9300
C16 O7 . 1.232(8)
C16 H16 . 0.9300
C11 C12 . 1.384(9)
C11 H11 . 0.9300
C12 H12 . 0.9300
C17 H17A . 0.9600
C17 H17B . 0.9600
C17 H17C . 0.9600
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
C1 H1A . 0.9600
C1 H1B . 0.9600
C1 H1C . 0.9600
S1 Cd1 3_756 2.6270(15)
N7 C19 . 1.305(14)
N7 C20 . 1.458(13)
N7 C21 . 1.474(12)
C20 H20A . 0.9600
C20 H20B . 0.9600
C20 H20C . 0.9600
C21 H21A . 0.9600
C21 H21B . 0.9600
C21 H21C . 0.9600
O8 C19 . 1.214(13)
C19 H19 . 0.9300
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
_geom_hbond_publ_flag
N1 H1 O7 3_756 0.86 2.01 2.871(6) 174.1 y
N3 H3 O6 . 0.86 1.96 2.619(6) 132.6 y
N3 H3 S1 . 0.86 2.46 2.901(4) 112.6 n
O6 H6 O8 4_666 0.82 1.70 2.502(9) 163.8 y
