#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308971.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_4308971
loop_
_publ_author_name
'David B. Cordes'
'Andrew S. Bailey'
'Paula L. Caradoc-Davies'
'Duncan H. Gregory'
'Lyall R. Hanton'
'Kitty Lee'
'Mark D. Spicer'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@alkali.otago.ac.nz
_publ_section_title
;
Flexible Ligands and Structural Diversity: Isomerism in
Cd(NO3)2 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2544
_journal_page_last               2552
_journal_paper_doi               10.1021/ic048473k
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H20 Cd1 N4 O6 S2,C1 H2 Cl2'
_chemical_formula_sum            'C21 H22 Cd Cl2 N4 O6 S2'
_chemical_formula_weight         673.88
_chemical_name_common            Cd(L1)(NO3)2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-10-01T12:45:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.0760(10)
_cell_angle_beta                 91.9090(10)
_cell_angle_gamma                112.3080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7818(2)
_cell_length_b                   12.0119(2)
_cell_length_c                   12.6382(4)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     1332.95(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.096496
_diffrn_orient_matrix_UB_12      0.015364
_diffrn_orient_matrix_UB_13      -0.0309006
_diffrn_orient_matrix_UB_21      0.0427253
_diffrn_orient_matrix_UB_22      -0.0143229
_diffrn_orient_matrix_UB_23      0.0663948
_diffrn_orient_matrix_UB_31      -0.0355811
_diffrn_orient_matrix_UB_32      -0.0902818
_diffrn_orient_matrix_UB_33      -0.0358819
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8103
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4527
_reflns_number_total             6054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048473ksi20041101_095811_2.cif
_cod_data_source_block           '[Cd(L1)(NO3)2].CH2Cl2'
_cod_original_cell_volume        1332.95(5)
_cod_original_formula_sum        'C21 H22 Cd1 Cl2 N4 O6 S2'
_cod_database_code               4308971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10007(2) 0.240752(18) 0.279202(19) 0.04494(10) Uani 1 1 d . . .
S1 S -0.07561(8) -0.00039(7) 0.24964(7) 0.0468(2) Uani 1 1 d . . .
S2 S 0.27836(9) 0.47895(7) 0.29081(7) 0.0500(2) Uani 1 1 d . . .
N1 N -0.1022(3) 0.2428(2) 0.3691(2) 0.0511(7) Uani 1 1 d . . .
N2 N 0.3167(3) 0.2291(2) 0.2222(2) 0.0480(6) Uani 1 1 d . . .
C1 C -0.1306(5) 0.3459(4) 0.3925(3) 0.0670(10) Uani 1 1 d . . .
H1 H -0.06 0.4201 0.3792 0.08 Uiso 1 1 calc R . .
C2 C -0.2560(6) 0.3484(5) 0.4345(3) 0.0881(14) Uani 1 1 d . . .
H2 H -0.2718 0.4232 0.451 0.106 Uiso 1 1 calc R . .
C3 C -0.3583(6) 0.2423(6) 0.4523(4) 0.1018(17) Uani 1 1 d . . .
H3 H -0.4469 0.2417 0.4811 0.122 Uiso 1 1 calc R . .
C4 C -0.3323(5) 0.1360(5) 0.4282(3) 0.0846(13) Uani 1 1 d . . .
H4 H -0.4042 0.0608 0.4386 0.101 Uiso 1 1 calc R . .
C5 C -0.2007(4) 0.1384(3) 0.3885(3) 0.0545(8) Uani 1 1 d . . .
C6 C -0.1622(4) 0.0267(3) 0.3701(3) 0.0584(9) Uani 1 1 d . . .
H6A H -0.2546 -0.0474 0.3664 0.07 Uiso 1 1 calc R . .
H6B H -0.0946 0.0355 0.4342 0.07 Uiso 1 1 calc R . .
C7 C -0.2267(3) -0.0369(3) 0.1432(3) 0.0476(7) Uani 1 1 d . . .
H7A H -0.2612 0.0317 0.1541 0.057 Uiso 1 1 calc R . .
H7B H -0.1895 -0.0446 0.0713 0.057 Uiso 1 1 calc R . .
C8 C -0.3553(3) -0.1553(3) 0.1439(2) 0.0417(7) Uani 1 1 d . . .
C9 C -0.4869(4) -0.1557(3) 0.1803(3) 0.0573(9) Uani 1 1 d . . .
H9 H -0.4974 -0.0794 0.2051 0.069 Uiso 1 1 calc R . .
C10 C -0.6040(3) -0.2661(3) 0.1811(3) 0.0581(9) Uani 1 1 d . . .
H10 H -0.6948 -0.2647 0.2042 0.07 Uiso 1 1 calc R . .
C11 C -0.5901(3) -0.3779(3) 0.1487(3) 0.0442(7) Uani 1 1 d . . .
C12 C -0.4573(3) -0.3767(3) 0.1135(2) 0.0449(7) Uani 1 1 d . . .
H12 H -0.4452 -0.4527 0.0914 0.054 Uiso 1 1 calc R . .
C13 C -0.3425(3) -0.2678(3) 0.1099(2) 0.0433(7) Uani 1 1 d . . .
H13 H -0.2533 -0.2697 0.0837 0.052 Uiso 1 1 calc R . .
C14 C 0.2839(3) 0.5021(3) 0.1529(3) 0.0497(8) Uani 1 1 d . . .
H14A H 0.2969 0.4319 0.1037 0.06 Uiso 1 1 calc R . .
H14B H 0.1881 0.5035 0.1268 0.06 Uiso 1 1 calc R . .
C15 C 0.4445(4) 0.4495(3) 0.3087(3) 0.0579(9) Uani 1 1 d . . .
H15A H 0.5303 0.5201 0.2955 0.07 Uiso 1 1 calc R . .
H15B H 0.4615 0.4466 0.3856 0.07 Uiso 1 1 calc R . .
C16 C 0.4414(3) 0.3317(3) 0.2360(3) 0.0494(8) Uani 1 1 d . . .
C17 C 0.5651(4) 0.3278(4) 0.1874(3) 0.0679(11) Uani 1 1 d . . .
H17 H 0.6526 0.4013 0.1968 0.082 Uiso 1 1 calc R . .
C18 C 0.5609(5) 0.2180(5) 0.1258(4) 0.0792(13) Uani 1 1 d . . .
H18 H 0.6446 0.2147 0.0914 0.095 Uiso 1 1 calc R . .
C19 C 0.4343(5) 0.1133(4) 0.1146(3) 0.0721(11) Uani 1 1 d . . .
H19 H 0.4292 0.0356 0.0737 0.086 Uiso 1 1 calc R . .
C20 C 0.3152(4) 0.1224(3) 0.1632(3) 0.0590(9) Uani 1 1 d . . .
H20 H 0.2271 0.0495 0.1546 0.071 Uiso 1 1 calc R . .
N10 N -0.0469(3) 0.2096(2) 0.0511(2) 0.0523(7) Uani 1 1 d . . .
O11 O -0.0649(3) 0.2649(2) 0.1411(2) 0.0718(7) Uani 1 1 d . . .
O12 O 0.0545(3) 0.1743(3) 0.0499(3) 0.0981(10) Uani 1 1 d . . .
O13 O -0.1341(4) 0.1866(3) -0.0296(3) 0.1010(10) Uani 1 1 d . . .
N20 N 0.2468(3) 0.2541(3) 0.5035(3) 0.0696(9) Uani 1 1 d . . .
O21 O 0.2359(4) 0.3442(3) 0.4782(3) 0.1027(11) Uani 1 1 d . . .
O22 O 0.1895(4) 0.1527(3) 0.4370(3) 0.1052(11) Uani 1 1 d . . .
O23 O 0.3103(4) 0.2628(3) 0.5918(3) 0.1066(12) Uani 1 1 d . . .
Cl1 Cl 0.9118(5) 0.5592(4) 0.1272(3) 0.0809(14) Uani 0.468(11) 1 d P . .
Cl2 Cl 1.0596(4) 0.6909(6) 0.3400(3) 0.116(2) Uani 0.468(11) 1 d P . .
C21 C 0.9574(6) 0.7019(5) 0.2319(4) 0.1080(17) Uani 1 1 d . . .
Cl2A Cl 1.0867(14) 0.7788(18) 0.3433(5) 0.336(6) Uani 0.532(11) 1 d P . .
Cl1A Cl 0.9380(10) 0.5602(7) 0.1771(14) 0.240(5) Uani 0.532(11) 1 d P . .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N2 Cd1 N1 167.97(9) . . ?
N2 Cd1 O11 115.41(9) . . ?
N1 Cd1 O11 76.54(9) . . ?
N2 Cd1 O21 89.85(10) . . ?
N1 Cd1 O21 80.63(10) . . ?
O11 Cd1 O21 141.21(10) . . ?
N2 Cd1 S1 101.08(6) . . ?
N1 Cd1 S1 76.29(7) . . ?
O11 Cd1 S1 91.33(6) . . ?
O21 Cd1 S1 113.20(7) . . ?
N2 Cd1 S2 76.54(6) . . ?
N1 Cd1 S2 106.91(7) . . ?
O11 Cd1 S2 86.00(6) . . ?
O21 Cd1 S2 71.16(7) . . ?
S1 Cd1 S2 175.19(3) . . ?
C6 S1 C7 101.08(16) . . ?
C6 S1 Cd1 92.97(11) . . ?
C7 S1 Cd1 107.36(9) . . ?
C15 S2 C14 100.82(16) . . ?
C15 S2 Cd1 92.09(11) . . ?
C14 S2 Cd1 108.11(10) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Cd1 120.5(2) . . ?
C1 N1 Cd1 120.4(2) . . ?
C20 N2 C16 118.7(3) . . ?
C20 N2 Cd1 120.3(2) . . ?
C16 N2 Cd1 120.5(2) . . ?
N1 C1 C2 122.8(4) . . ?
C3 C2 C1 118.9(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C5 119.9(4) . . ?
N1 C5 C4 120.2(4) . . ?
N1 C5 C6 118.2(3) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 S1 115.7(2) . . ?
C8 C7 S1 111.7(2) . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 121.7(3) . . ?
C13 C8 C7 120.0(3) . . ?
C8 C9 C10 120.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 120.8(3) . 1_445 ?
C12 C11 C14 121.1(3) . 1_445 ?
C13 C12 C11 121.2(3) . . ?
C12 C13 C8 120.8(3) . . ?
C11 C14 S2 111.3(2) 1_665 . ?
C16 C15 S2 115.3(2) . . ?
N2 C16 C17 120.6(3) . . ?
N2 C16 C15 118.0(3) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 119.9(4) . . ?
C19 C18 C17 118.9(4) . . ?
C20 C19 C18 118.8(4) . . ?
N2 C20 C19 123.1(4) . . ?
O23 N20 O21 121.9(4) . . ?
O23 N20 O22 120.3(4) . . ?
O21 N20 O22 117.8(4) . . ?
N20 O21 Cd1 100.0(3) . . ?
O12 N10 O13 122.8(4) . . ?
O12 N10 O11 117.0(3) . . ?
O13 N10 O11 120.1(3) . . ?
N10 O11 Cd1 106.2(2) . . ?
Cl1A Cl1 C21 63.1(9) . . ?
Cl2A Cl2 C21 72.0(6) . . ?
Cl2A Cl2 Cl1A 114.8(6) . . ?
C21 Cl2 Cl1A 45.6(3) . . ?
Cl1A C21 Cl2A 116.4(5) . . ?
Cl1A C21 Cl2 85.4(5) . . ?
Cl2A C21 Cl2 33.2(5) . . ?
Cl1A C21 Cl1 21.4(6) . . ?
Cl2A C21 Cl1 135.2(5) . . ?
Cl2 C21 Cl1 106.3(4) . . ?
Cl2 Cl2A C21 74.8(9) . . ?
Cl1 Cl1A C21 95.5(10) . . ?
Cl1 Cl1A Cl2 142.6(11) . . ?
C21 Cl1A Cl2 49.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.305(2) . ?
Cd1 N1 2.320(3) . ?
Cd1 O11 2.473(3) . ?
Cd1 O21 2.618(4) . ?
Cd1 S1 2.6848(7) . ?
Cd1 S2 2.6961(8) . ?
S1 C6 1.797(3) . ?
S1 C7 1.820(3) . ?
S2 C15 1.807(4) . ?
S2 C14 1.821(3) . ?
N1 C5 1.337(4) . ?
N1 C1 1.346(4) . ?
N2 C20 1.335(4) . ?
N2 C16 1.338(4) . ?
C1 C2 1.361(6) . ?
C2 C3 1.358(7) . ?
C3 C4 1.369(7) . ?
C4 C5 1.389(5) . ?
C5 C6 1.502(5) . ?
C7 C8 1.501(4) . ?
C8 C9 1.380(4) . ?
C8 C13 1.383(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.384(4) . ?
C11 C14 1.513(4) 1_445 ?
C12 C13 1.374(4) . ?
C14 C11 1.513(4) 1_665 ?
C15 C16 1.506(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.369(6) . ?
C18 C19 1.367(6) . ?
C19 C20 1.364(5) . ?
N10 O11 1.246(4) . ?
N10 O12 1.218(4) . ?
N10 O13 1.220(4) . ?
N20 O21 1.231(4) . ?
N20 O22 1.235(4) . ?
N20 O23 1.223(4) . ?
Cl1 Cl1A 0.669(18) . ?
Cl1 C21 1.823(7) . ?
Cl2 Cl2A 0.978(17) . ?
Cl2 C21 1.723(7) . ?
Cl2 Cl1A 2.277(15) . ?
C21 Cl1A 1.633(9) . ?
C21 Cl2A 1.698(10) . ?
