#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008017.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_7008017
loop_
_publ_author_name
'Jin, Yongri'
'Yoon, Il'
'Seo, Joobeom'
'Lee, Ji-Eun'
'Moon, Seok-Tae'
'Kim, Jineun'
'Han, Sang Woo'
'Park, Ki-Min'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Cadmium(II) and mercury(II) complexes of an NO2S2-donor macrocycle and
 its ditopic xylyl-bridged analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              788
_journal_page_last               796
_journal_paper_doi               10.1039/b415794j
_journal_year                    2005
_chemical_formula_sum            'C50 H60 Cd2 Cl4 N6 O16 S4'
_chemical_formula_weight         1495.88
_chemical_name_systematic
;
?
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.883(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.970(2)
_cell_length_b                   15.828(3)
_cell_length_c                   15.840(3)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.73
_cell_volume                     2995.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19054
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0530
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4358
_reflns_number_total             7072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415794j.txt
_cod_data_source_block           complex12
_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)/n
_cod_database_code               7008017
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_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
Cd Cd 0.47819(3) 0.37772(2) 0.03859(3) 0.03341(13) Uani 1 1 d . . .
S1 S 0.27417(12) 0.39484(8) -0.09510(10) 0.0406(3) Uani 1 1 d . . .
S2 S 0.46612(12) 0.34630(9) 0.19808(9) 0.0391(3) Uani 1 1 d . . .
O1 O 0.0505(4) 0.3512(3) 0.0011(3) 0.0661(13) Uani 1 1 d . . .
O2 O 0.1626(4) 0.2536(3) 0.1573(3) 0.0708(14) Uani 1 1 d . . .
O3 O 0.6681(4) 0.3843(5) 0.0980(5) 0.127(3) Uani 1 1 d . . .
O4 O 0.6865(4) 0.2972(4) 0.2014(4) 0.102(2) Uani 1 1 d . . .
O5 O 0.8298(4) 0.3513(4) 0.1962(5) 0.113(2) Uani 1 1 d . . .
O6 O 0.5813(5) 0.4346(3) -0.1717(4) 0.0784(16) Uani 1 1 d . . .
O7 O 0.5257(4) 0.3410(3) -0.0995(4) 0.0722(15) Uani 1 1 d . . .
O8 O 0.5300(3) 0.4704(2) -0.0630(3) 0.0507(10) Uani 1 1 d . . .
N1 N 0.4146(3) 0.2314(2) 0.0160(3) 0.0311(9) Uani 1 1 d . . .
N2 N 0.7304(5) 0.3471(4) 0.1664(4) 0.0601(14) Uani 1 1 d . . .
N3 N 0.5472(4) 0.4151(3) -0.1126(3) 0.0472(12) Uani 1 1 d . . .
C1 C -0.0051(5) 0.3952(3) -0.0785(4) 0.0460(14) Uani 1 1 d . . .
C2 C -0.1196(5) 0.3889(4) -0.1298(5) 0.0535(16) Uani 1 1 d . . .
H2 H -0.1648 0.3552 -0.1081 0.064 Uiso 1 1 calc R . .
C3 C -0.1681(5) 0.4313(4) -0.2121(5) 0.0525(16) Uani 1 1 d . . .
H3 H -0.2464 0.4268 -0.2465 0.063 Uiso 1 1 calc R . .
C4 C -0.1034(5) 0.4801(4) -0.2446(4) 0.0508(15) Uani 1 1 d . . .
H4 H -0.1368 0.5089 -0.3014 0.061 Uiso 1 1 calc R . .
C5 C 0.0106(5) 0.4867(3) -0.1938(4) 0.0422(13) Uani 1 1 d . . .
H5 H 0.0550 0.5204 -0.2163 0.051 Uiso 1 1 calc R . .
C6 C 0.0614(4) 0.4450(3) -0.1106(4) 0.0368(12) Uani 1 1 d . . .
C7 C 0.1833(4) 0.4568(3) -0.0543(4) 0.0394(12) Uani 1 1 d . . .
H7A H 0.1986 0.4407 0.0098 0.047 Uiso 1 1 calc R . .
H7B H 0.2021 0.5174 -0.0546 0.047 Uiso 1 1 calc R . .
C8 C 0.2284(4) 0.2868(3) -0.0916(4) 0.0434(13) Uani 1 1 d . . .
H8A H 0.2002 0.2813 -0.0420 0.052 Uiso 1 1 calc R . .
H8B H 0.1662 0.2732 -0.1503 0.052 Uiso 1 1 calc R . .
C9 C 0.3236(4) 0.2246(3) -0.0750(4) 0.0392(12) Uani 1 1 d . . .
H9A H 0.2929 0.1666 -0.0828 0.047 Uiso 1 1 calc R . .
H9B H 0.3549 0.2337 -0.1222 0.047 Uiso 1 1 calc R . .
C10 C 0.3765(4) 0.2033(3) 0.0891(3) 0.0336(11) Uani 1 1 d . . .
H10A H 0.3730 0.1408 0.0888 0.040 Uiso 1 1 calc R . .
H10B H 0.2997 0.2248 0.0744 0.040 Uiso 1 1 calc R . .
C11 C 0.4512(4) 0.2328(3) 0.1848(3) 0.0357(12) Uani 1 1 d . . .
H11A H 0.5264 0.2076 0.2011 0.043 Uiso 1 1 calc R . .
H11B H 0.4204 0.2109 0.2287 0.043 Uiso 1 1 calc R . .
C12 C 0.3253(5) 0.3774(3) 0.1843(4) 0.0412(12) Uani 1 1 d . . .
H12A H 0.3199 0.4398 0.1807 0.049 Uiso 1 1 calc R . .
H12B H 0.2715 0.3545 0.1256 0.049 Uiso 1 1 calc R . .
C13 C 0.2919(5) 0.3479(4) 0.2601(4) 0.0430(13) Uani 1 1 d . . .
C14 C 0.3439(6) 0.3798(5) 0.3470(4) 0.0608(17) Uani 1 1 d . . .
H14 H 0.4049 0.4179 0.3608 0.073 Uiso 1 1 calc R . .
C15 C 0.3063(7) 0.3555(6) 0.4156(5) 0.075(2) Uani 1 1 d . . .
H15 H 0.3422 0.3770 0.4760 0.091 Uiso 1 1 calc R . .
C16 C 0.2203(7) 0.3026(6) 0.3959(6) 0.073(2) Uani 1 1 d . . .
H16 H 0.1950 0.2872 0.4426 0.087 Uiso 1 1 calc R . .
C17 C 0.1689(6) 0.2705(5) 0.3115(5) 0.070(2) Uani 1 1 d . . .
H17 H 0.1071 0.2335 0.2989 0.084 Uiso 1 1 calc R . .
C18 C 0.2052(5) 0.2909(4) 0.2423(4) 0.0512(15) Uani 1 1 d . . .
C19 C 0.0462(7) 0.2517(7) 0.1090(7) 0.116(4) Uani 1 1 d . . .
H19A H 0.0275 0.2015 0.0687 0.139 Uiso 1 1 calc R . .
H19B H 0.0109 0.2439 0.1538 0.139 Uiso 1 1 calc R . .
C20 C -0.0022(6) 0.3218(6) 0.0558(6) 0.089(3) Uani 1 1 d . . .
H20A H -0.0805 0.3076 0.0161 0.107 Uiso 1 1 calc R . .
H20B H -0.0046 0.3681 0.0970 0.107 Uiso 1 1 calc R . .
C21 C 0.5172(4) 0.1834(3) 0.0207(4) 0.0351(12) Uani 1 1 d . . .
H21A H 0.5410 0.2060 -0.0272 0.042 Uiso 1 1 calc R . .
H21B H 0.5781 0.1952 0.0808 0.042 Uiso 1 1 calc R . .
C22 C 0.5053(4) 0.0889(3) 0.0090(4) 0.0349(12) Uani 1 1 d . . .
C23 C 0.4735(5) 0.0507(3) -0.0762(4) 0.0393(12) Uani 1 1 d . . .
H23 H 0.4555 0.0849 -0.1294 0.047 Uiso 1 1 calc R . .
C24 C 0.5325(5) 0.0359(3) 0.0849(4) 0.0410(13) Uani 1 1 d . . .
H24 H 0.5558 0.0603 0.1443 0.049 Uiso 1 1 calc R . .
C25 C 0.8307(9) 0.0193(6) 0.1764(7) 0.111(3) Uani 1 1 d . . .
H25A H 0.7663 -0.0041 0.1835 0.133 Uiso 1 1 calc R . .
H25B H 0.8954 0.0042 0.2297 0.133 Uiso 1 1 calc R . .
Cl1 Cl 0.8428(3) -0.0258(2) 0.0800(3) 0.1553(13) Uani 1 1 d . . .
Cl2 Cl 0.8187(2) 0.12672(17) 0.1715(2) 0.1155(9) Uani 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'
Cl Cl 0.1484 0.1585 '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
O3 Cd N1 110.8(2) . . ?
O3 Cd O8 89.8(2) . 3_665 ?
N1 Cd O8 157.64(14) . 3_665 ?
O3 Cd O8 73.45(17) . . ?
N1 Cd O8 129.35(13) . . ?
O8 Cd O8 63.65(15) 3_665 . ?
O3 Cd O7 77.4(2) . . ?
N1 Cd O7 80.70(13) . . ?
O8 Cd O7 113.49(13) 3_665 . ?
O8 Cd O7 50.04(12) . . ?
O3 Cd S2 94.05(16) . . ?
N1 Cd S2 79.58(10) . . ?
O8 Cd S2 90.66(10) 3_665 . ?
O8 Cd S2 150.81(10) . . ?
O7 Cd S2 154.03(11) . . ?
O3 Cd S1 154.14(15) . . ?
N1 Cd S1 78.85(10) . . ?
O8 Cd S1 86.28(10) 3_665 . ?
O8 Cd S1 81.95(10) . . ?
O7 Cd S1 80.78(13) . . ?
S2 Cd S1 111.54(5) . . ?
C8 S1 C7 103.3(3) . . ?
C8 S1 Cd 96.56(18) . . ?
C7 S1 Cd 110.34(18) . . ?
C11 S2 C12 101.4(2) . . ?
C11 S2 Cd 96.84(16) . . ?
C12 S2 Cd 105.35(17) . . ?
C1 O1 C20 122.5(5) . . ?
C18 O2 C19 118.8(7) . . ?
N2 O3 Cd 125.6(4) . . ?
N3 O7 Cd 94.1(3) . . ?
N3 O8 Cd 144.7(3) . 3_665 ?
N3 O8 Cd 98.9(3) . . ?
Cd O8 Cd 116.35(15) 3_665 . ?
C9 N1 C10 110.9(4) . . ?
C9 N1 C21 111.7(4) . . ?
C10 N1 C21 111.3(4) . . ?
C9 N1 Cd 108.0(3) . . ?
C10 N1 Cd 111.3(3) . . ?
C21 N1 Cd 103.3(3) . . ?
O5 N2 O3 124.4(6) . . ?
O5 N2 O4 118.6(6) . . ?
O3 N2 O4 116.7(6) . . ?
O6 N3 O7 122.5(5) . . ?
O6 N3 O8 120.7(5) . . ?
O7 N3 O8 116.8(4) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 C6 116.1(5) . . ?
C2 C1 C6 119.7(6) . . ?
C3 C2 C1 120.4(6) . . ?
C4 C3 C2 120.3(6) . . ?
C3 C4 C5 119.5(6) . . ?
C4 C5 C6 121.3(5) . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 120.5(5) . . ?
C1 C6 C7 120.8(5) . . ?
C6 C7 S1 113.5(4) . . ?
C9 C8 S1 111.2(4) . . ?
N1 C9 C8 114.3(4) . . ?
N1 C10 C11 114.0(4) . . ?
C10 C11 S2 114.8(3) . . ?
C13 C12 S2 114.1(4) . . ?
C14 C13 C18 119.2(6) . . ?
C14 C13 C12 120.4(6) . . ?
C18 C13 C12 120.3(5) . . ?
C13 C14 C15 119.4(7) . . ?
C16 C15 C14 120.1(7) . . ?
C15 C16 C17 121.2(7) . . ?
C16 C17 C18 120.6(8) . . ?
O2 C18 C13 117.8(5) . . ?
O2 C18 C17 122.8(6) . . ?
C13 C18 C17 119.3(7) . . ?
C20 C19 O2 116.8(7) . . ?
O1 C20 C19 115.8(7) . . ?
C22 C21 N1 116.6(4) . . ?
C23 C22 C24 117.2(5) . . ?
C23 C22 C21 122.0(5) . . ?
C24 C22 C21 120.7(5) . . ?
C24 C23 C22 121.0(5) 3_655 . ?
C23 C24 C22 121.8(5) 3_655 . ?
Cl2 C25 Cl1 113.9(6) . . ?
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
Cd O3 2.272(5) . ?
Cd N1 2.438(4) . ?
Cd O8 2.444(4) 3_665 ?
Cd O8 2.457(4) . ?
Cd O7 2.560(4) . ?
Cd S2 2.6384(14) . ?
Cd S1 2.6837(15) . ?
S1 C8 1.818(5) . ?
S1 C7 1.833(5) . ?
S2 C11 1.811(5) . ?
S2 C12 1.821(5) . ?
O1 C1 1.374(7) . ?
O1 C20 1.377(8) . ?
O2 C18 1.374(8) . ?
O2 C19 1.403(9) . ?
O3 N2 1.222(7) . ?
O4 N2 1.225(7) . ?
O5 N2 1.190(6) . ?
O6 N3 1.221(6) . ?
O7 N3 1.242(6) . ?
O8 N3 1.252(5) . ?
O8 Cd 2.444(4) 3_665 ?
N1 C9 1.469(6) . ?
N1 C10 1.494(6) . ?
N1 C21 1.509(6) . ?
C1 C2 1.392(8) . ?
C1 C6 1.402(7) . ?
C2 C3 1.382(9) . ?
C3 C4 1.379(8) . ?
C4 C5 1.386(8) . ?
C5 C6 1.389(7) . ?
C6 C7 1.495(7) . ?
C8 C9 1.519(7) . ?
C10 C11 1.520(7) . ?
C12 C13 1.500(7) . ?
C13 C14 1.372(8) . ?
C13 C18 1.383(8) . ?
C14 C15 1.406(10) . ?
C15 C16 1.332(11) . ?
C16 C17 1.340(11) . ?
C17 C18 1.389(8) . ?
C19 C20 1.386(11) . ?
C21 C22 1.508(7) . ?
C22 C23 1.386(7) . ?
C22 C24 1.394(7) . ?
C23 C24 1.378(7) 3_655 ?
C24 C23 1.378(7) 3_655 ?
C25 Cl2 1.706(9) . ?
C25 Cl1 1.748(10) . ?
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
O1 C20 C19 O2 46.5(14) . . . . ?
S1 C8 C9 N1 66.8(5) . . . . ?
S2 C11 C10 N1 59.0(5) . . . . ?
