#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014068.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_7014068
loop_
_publ_author_name
'Zhou, Jin-Sen'
'Cai, Jiwen'
'Wang, Li'
'Ng, Seik-Weng'
_publ_section_title
;
 Reversible and selective amine interactions of
 [Cd(mu2-N,O-p-NH2C6H4SO3)2(H2O)2]n.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1493
_journal_page_last               1497
_journal_paper_doi               10.1039/b400790p
_journal_year                    2004
_chemical_formula_sum            'C20 H44 Cd N6 O8 S2'
_chemical_formula_weight         673.13
_chemical_name_common            (Cd(C2H5NH2)4(H2O)2)(NH2C6H4SO3)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.152(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.680(3)
_cell_length_b                   7.863(2)
_cell_length_c                   18.906(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1562.8(8)
_computing_cell_refinement       'Bruker Saint+'
_computing_data_collection       'Bruker Saint+'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker Smart 1000 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10887
_diffrn_reflns_theta_full        29.87
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0301
_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)+(0.0439P)²+0.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2995
_reflns_number_total             4171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400790p.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.0000 0.5000 0.5000 0.04160(8) Uani 1 2 d S . .
S1 S 0.77662(5) 0.01054(6) 0.39095(3) 0.03972(12) Uani 1 1 d . . .
O1 O 0.85209(15) 0.1475(2) 0.36811(10) 0.0607(4) Uani 1 1 d . . .
O2 O 0.79427(15) -0.1466(2) 0.35411(9) 0.0517(4) Uani 1 1 d . . .
O3 O 0.79887(19) -0.0098(2) 0.46873(9) 0.0610(5) Uani 1 1 d . . .
OW1 O 1.07981(17) 0.2607(2) 0.43656(10) 0.0473(4) Uani 1 1 d . . .
N1 N 0.93431(19) 0.2898(2) 0.57394(10) 0.0502(4) Uani 1 1 d . . .
H1C H 0.8685 0.2340 0.5477 0.060 Uiso 1 1 calc R . .
H1D H 0.9984 0.2145 0.5846 0.060 Uiso 1 1 calc R . .
N2 N 0.80047(19) 0.5047(2) 0.42597(11) 0.0474(4) Uani 1 1 d . . .
H2D H 0.7959 0.5987 0.3985 0.057 Uiso 1 1 calc R . .
H2E H 0.7954 0.4145 0.3963 0.057 Uiso 1 1 calc R . .
N3 N 0.2446(2) 0.2438(4) 0.30478(13) 0.0801(8) Uani 1 1 d . . .
H3A H 0.2202 0.2865 0.2627 0.096 Uiso 1 1 calc R . .
H3B H 0.1925 0.2380 0.3346 0.096 Uiso 1 1 calc R . .
C1 C 0.8956(4) 0.3407(4) 0.64197(19) 0.1017(12) Uani 1 1 d . . .
H1A H 0.9603 0.4155 0.6677 0.122 Uiso 1 1 calc R . .
H1B H 0.8172 0.4053 0.6309 0.122 Uiso 1 1 calc R . .
C2 C 0.8762(5) 0.1999(7) 0.6892(2) 0.1384(19) Uani 1 1 d . . .
H2A H 0.8455 0.2432 0.7304 0.208 Uiso 1 1 calc R . .
H2B H 0.9553 0.1416 0.7044 0.208 Uiso 1 1 calc R . .
H2C H 0.8149 0.1223 0.6637 0.208 Uiso 1 1 calc R . .
C3 C 0.6890(2) 0.5023(3) 0.46148(14) 0.0575(6) Uani 1 1 d . . .
H3C H 0.7040 0.5793 0.5022 0.069 Uiso 1 1 calc R . .
H3D H 0.6795 0.3888 0.4799 0.069 Uiso 1 1 calc R . .
C4 C 0.5661(3) 0.5522(4) 0.41319(16) 0.0686(7) Uani 1 1 d . . .
H4A H 0.4979 0.5498 0.4402 0.103 Uiso 1 1 calc R . .
H4B H 0.5482 0.4736 0.3738 0.103 Uiso 1 1 calc R . .
H4C H 0.5741 0.6648 0.3949 0.103 Uiso 1 1 calc R . .
C5 C 0.4516(2) 0.1933(3) 0.27710(12) 0.0533(6) Uani 1 1 d . . .
H5A H 0.4247 0.2363 0.2311 0.064 Uiso 1 1 calc R . .
C6 C 0.3667(2) 0.1850(3) 0.32431(12) 0.0511(5) Uani 1 1 d . . .
C7 C 0.4091(2) 0.1173(4) 0.39196(13) 0.0629(7) Uani 1 1 d . . .
H7A H 0.3532 0.1081 0.4243 0.075 Uiso 1 1 calc R . .
C8 C 0.5335(2) 0.0635(4) 0.41199(12) 0.0563(6) Uani 1 1 d . . .
H8A H 0.5604 0.0191 0.4577 0.068 Uiso 1 1 calc R . .
C9 C 0.61753(19) 0.0746(3) 0.36527(10) 0.0391(4) Uani 1 1 d . . .
C10 C 0.5754(2) 0.1391(3) 0.29696(11) 0.0501(5) Uani 1 1 d . . .
H10A H 0.6311 0.1457 0.2644 0.060 Uiso 1 1 calc R . .
HW1 H 1.114(2) 0.201(3) 0.4635(13) 0.052(8) Uiso 1 1 d . . .
HW2 H 1.012(3) 0.205(4) 0.4162(16) 0.084(10) Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N2 180.0 3_766 . ?
N2 Cd1 N1 88.21(7) 3_766 . ?
N2 Cd1 N1 91.79(7) . . ?
N2 Cd1 N1 91.79(7) 3_766 3_766 ?
N2 Cd1 N1 88.21(7) . 3_766 ?
N1 Cd1 N1 180.000(1) . 3_766 ?
N2 Cd1 OW1 85.54(6) 3_766 . ?
N2 Cd1 OW1 94.46(6) . . ?
N1 Cd1 OW1 85.26(7) . . ?
N1 Cd1 OW1 94.74(7) 3_766 . ?
N2 Cd1 OW1 94.46(6) 3_766 3_766 ?
N2 Cd1 OW1 85.54(6) . 3_766 ?
N1 Cd1 OW1 94.74(7) . 3_766 ?
N1 Cd1 OW1 85.26(7) 3_766 3_766 ?
OW1 Cd1 OW1 180.00(7) . 3_766 ?
O2 S1 O1 111.30(11) . . ?
O2 S1 O3 112.36(9) . . ?
O1 S1 O3 112.35(11) . . ?
O2 S1 C9 108.27(9) . . ?
O1 S1 C9 105.36(10) . . ?
O3 S1 C9 106.76(11) . . ?
Cd1 OW1 HW1 109(2) . . ?
Cd1 OW1 HW2 105(2) . . ?
HW1 OW1 HW2 105(3) . . ?
C1 N1 Cd1 119.14(18) . . ?
C1 N1 H1C 107.5 . . ?
Cd1 N1 H1C 107.5 . . ?
C1 N1 H1D 107.5 . . ?
Cd1 N1 H1D 107.5 . . ?
H1C N1 H1D 107.0 . . ?
C3 N2 Cd1 117.02(15) . . ?
C3 N2 H2D 108.0 . . ?
Cd1 N2 H2D 108.0 . . ?
C3 N2 H2E 108.0 . . ?
Cd1 N2 H2E 108.0 . . ?
H2D N2 H2E 107.3 . . ?
C6 N3 H3A 120.0 . . ?
C6 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 C1 N1 114.8(3) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 114.1(2) . . ?
N2 C3 H3C 108.7 . . ?
C4 C3 H3C 108.7 . . ?
N2 C3 H3D 108.7 . . ?
C4 C3 H3D 108.7 . . ?
H3C C3 H3D 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.2(2) . . ?
C10 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
N3 C6 C5 120.8(2) . . ?
N3 C6 C7 121.3(2) . . ?
C5 C6 C7 118.0(2) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 118.83(19) . . ?
C8 C9 S1 121.05(16) . . ?
C10 C9 S1 120.12(17) . . ?
C5 C10 C9 120.4(2) . . ?
C5 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
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 2.334(2) 3_766 ?
Cd1 N2 2.334(2) . ?
Cd1 N1 2.3505(19) . ?
Cd1 N1 2.3505(19) 3_766 ?
Cd1 OW1 2.4629(17) . ?
Cd1 OW1 2.4629(17) 3_766 ?
S1 O2 1.4468(16) . ?
S1 O1 1.4556(17) . ?
S1 O3 1.4564(18) . ?
S1 C9 1.757(2) . ?
OW1 HW1 0.74(3) . ?
OW1 HW2 0.88(3) . ?
N1 C1 1.474(4) . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 C3 1.467(3) . ?
N2 H2D 0.9000 . ?
N2 H2E 0.9000 . ?
N3 C6 1.371(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C2 1.459(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.513(4) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.376(3) . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(3) . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.369(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O3 0.90 2.46 3.253(3) 146.8 .
N1 H1D O2 0.90 2.37 3.183(3) 149.9 3_756
N2 H2D O2 0.90 2.17 3.056(3) 167.7 1_565
N2 H2E O1 0.90 2.27 3.099(3) 152.2 .
N3 H3A O2 0.86 2.25 3.082(3) 163.0 2_655
N3 H3B OW1 0.86 2.45 3.297(3) 167.1 1_455
OW1 HW1 O3 0.74(3) 2.09(3) 2.821(2) 173(3) 3_756
OW1 HW2 O1 0.88(3) 1.84(3) 2.697(2) 164(3) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N1 C1 81.0(2) 3_766 . . . ?
N2 Cd1 N1 C1 -99.0(2) . . . . ?
N1 Cd1 N1 C1 -42(100) 3_766 . . . ?
OW1 Cd1 N1 C1 166.6(2) . . . . ?
OW1 Cd1 N1 C1 -13.4(2) 3_766 . . . ?
N2 Cd1 N2 C3 -105(100) 3_766 . . . ?
N1 Cd1 N2 C3 43.39(16) . . . . ?
N1 Cd1 N2 C3 -136.61(16) 3_766 . . . ?
OW1 Cd1 N2 C3 128.77(15) . . . . ?
OW1 Cd1 N2 C3 -51.23(15) 3_766 . . . ?
Cd1 N1 C1 C2 -170.7(3) . . . . ?
Cd1 N2 C3 C4 164.54(18) . . . . ?
C10 C5 C6 N3 178.1(3) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
N3 C6 C7 C8 -177.9(3) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 S1 178.7(2) . . . . ?
O2 S1 C9 C8 107.9(2) . . . . ?
O1 S1 C9 C8 -132.9(2) . . . . ?
O3 S1 C9 C8 -13.3(2) . . . . ?
O2 S1 C9 C10 -72.6(2) . . . . ?
O1 S1 C9 C10 46.5(2) . . . . ?
O3 S1 C9 C10 166.17(18) . . . . ?
C6 C5 C10 C9 0.0(4) . . . . ?
C8 C9 C10 C5 1.0(4) . . . . ?
S1 C9 C10 C5 -178.44(19) . . . . ?
