#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:07:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032031.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_7032031
loop_
_publ_author_name
'Bansal, Deepak'
'Kumar, Gulshan'
'Hundal, Geeta'
'Gupta, Rajeev'
_publ_section_title
;
 Mononuclear complexes of amide-based ligands containing appended
 functional groups: role of secondary coordination spheres on catalysis.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14865
_journal_page_last               14875
_journal_paper_doi               10.1039/c4dt02079k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C13 H13 Cd N7 O8 S2'
_chemical_formula_sum            'C13 H13 Cd N7 O8 S2'
_chemical_formula_weight         571.82
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.024(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.417(4)
_cell_length_b                   12.981(5)
_cell_length_c                   8.292(4)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.10
_cell_volume                     1914.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31660
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0367
_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)+(0.0087P)²+8.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1869
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02079k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7032028--7032032.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7032031
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_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
C1 C 0.7063(2) 0.0634(3) 1.1870(5) 0.0481(10) Uani 1 1 d .
H1A H 0.7360 0.0272 1.1241 0.058 Uiso 1 1 calc R
H1B H 0.6848 0.0131 1.2480 0.058 Uiso 1 1 calc R
C2 C 0.7547(2) 0.1385(3) 1.3062(5) 0.0557(11) Uani 1 1 d .
H2A H 0.8074 0.1236 1.3179 0.067 Uiso 1 1 calc R
H2B H 0.7449 0.1331 1.4153 0.067 Uiso 1 1 calc R
C3 C 0.65373(18) 0.2226(3) 1.0734(4) 0.0347(7) Uani 1 1 d .
C4 C 0.6158(2) 0.3848(3) 0.9706(4) 0.0374(8) Uani 1 1 d .
C5 C 0.5000 0.6072(4) 0.7500 0.0454(13) Uani 1 2 d S
H5 H 0.5000 0.6788 0.7500 0.054 Uiso 1 2 calc SR
C6 C 0.4420(2) 0.5542(3) 0.6453(5) 0.0421(9) Uani 1 1 d .
H6 H 0.4020 0.5891 0.5750 0.050 Uiso 1 1 calc R
C7 C 0.44437(19) 0.4481(3) 0.6468(4) 0.0329(7) Uani 1 1 d .
N3 N 0.64704(18) 0.1222(2) 1.0752(4) 0.0427(8) Uani 1 1 d D
N2 N 0.60418(15) 0.2808(2) 0.9650(3) 0.0346(6) Uani 1 1 d .
N1 N 0.5000 0.3966(3) 0.7500 0.0309(9) Uani 1 2 d S
N4 N 0.4242(2) 0.1360(3) 0.9727(4) 0.0506(9) Uani 1 1 d .
O1 O 0.66931(16) 0.43009(19) 1.0615(4) 0.0569(8) Uani 1 1 d .
O2 O 0.4561(2) 0.0896(2) 0.8762(4) 0.0726(10) Uani 1 1 d .
O3 O 0.3968(2) 0.0873(3) 1.0684(5) 0.0865(12) Uani 1 1 d .
O4 O 0.42155(19) 0.2302(2) 0.9613(4) 0.0693(9) Uani 1 1 d .
S1 S 0.73247(5) 0.26709(8) 1.22282(12) 0.0456(2) Uani 1 1 d .
Cd1 Cd 0.5000 0.22285(3) 0.7500 0.03339(11) Uani 1 2 d S
H1 H 0.6090(15) 0.093(3) 1.015(4) 0.040 Uiso 1 1 d 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
N3 C1 C2 107.3(3) . .
N3 C1 H1A 110.2 . .
C2 C1 H1A 110.2 . .
N3 C1 H1B 110.2 . .
C2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
C1 C2 S1 108.0(3) . .
C1 C2 H2A 110.1 . .
S1 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
S1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N3 C3 N2 121.4(3) . .
N3 C3 S1 112.6(2) . .
N2 C3 S1 125.9(3) . .
O1 C4 N2 126.2(3) . .
O1 C4 C7 118.2(3) . 2_656
N2 C4 C7 115.6(3) . 2_656
C6 C5 C6 119.9(5) . 2_656
C6 C5 H5 120.0 . .
C6 C5 H5 120.0 2_656 .
C5 C6 C7 118.5(3) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
N1 C7 C6 121.7(3) . .
N1 C7 C4 117.0(3) . 2_656
C6 C7 C4 121.3(3) . 2_656
C3 N3 C1 118.2(3) . .
C3 N3 H1 121(3) . .
C1 N3 H1 121(3) . .
C3 N2 C4 117.5(3) . .
C3 N2 Cd1 127.0(2) . .
C4 N2 Cd1 115.3(2) . .
C7 N1 C7 119.8(4) 2_656 .
C7 N1 Cd1 120.1(2) 2_656 .
C7 N1 Cd1 120.1(2) . .
O3 N4 O4 123.4(4) . .
O3 N4 O2 120.2(4) . .
O4 N4 O2 116.4(4) . .
N4 O2 Cd1 102.0(2) . .
N4 O4 Cd1 89.8(2) . .
C3 S1 C2 91.69(18) . .
N1 Cd1 O2 139.46(8) . 2_656
N1 Cd1 O2 139.46(8) . .
O2 Cd1 O2 81.07(16) 2_656 .
N1 Cd1 N2 71.54(7) . .
O2 Cd1 N2 105.76(12) 2_656 .
O2 Cd1 N2 102.11(12) . .
N1 Cd1 N2 71.54(7) . 2_656
O2 Cd1 N2 102.11(12) 2_656 2_656
O2 Cd1 N2 105.76(12) . 2_656
N2 Cd1 N2 143.08(14) . 2_656
N1 Cd1 O4 87.84(7) . .
O2 Cd1 O4 132.68(11) 2_656 .
O2 Cd1 O4 51.64(10) . .
N2 Cd1 O4 87.92(11) . .
N2 Cd1 O4 90.71(11) 2_656 .
N1 Cd1 O4 87.84(7) . 2_656
O2 Cd1 O4 51.64(10) 2_656 2_656
O2 Cd1 O4 132.68(11) . 2_656
N2 Cd1 O4 90.71(11) . 2_656
N2 Cd1 O4 87.92(11) 2_656 2_656
O4 Cd1 O4 175.68(14) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.452(5) .
C1 C2 1.505(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 S1 1.812(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N3 1.309(4) .
C3 N2 1.337(4) .
C3 S1 1.744(3) .
C4 O1 1.224(4) .
C4 N2 1.365(4) .
C4 C7 1.514(5) 2_656
C5 C6 1.374(4) .
C5 C6 1.374(4) 2_656
C5 H5 0.9300 .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 N1 1.332(4) .
C7 C4 1.514(5) 2_656
N3 H1 0.838(18) .
N2 Cd1 2.378(3) .
N1 C7 1.332(4) 2_656
N1 Cd1 2.255(4) .
N4 O3 1.221(4) .
N4 O4 1.227(4) .
N4 O2 1.261(4) .
O2 Cd1 2.276(3) .
O4 Cd1 2.546(3) .
Cd1 O2 2.276(3) 2_656
Cd1 N2 2.378(3) 2_656
Cd1 O4 2.546(3) 2_656
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_4
N3 C1 C2 S1 -14.7(4) . .
C6 C5 C6 C7 -0.9(3) 2_656 .
C5 C6 C7 N1 2.0(5) . .
C5 C6 C7 C4 -177.2(3) . 2_656
N2 C3 N3 C1 175.0(3) . .
S1 C3 N3 C1 -4.5(5) . .
C2 C1 N3 C3 12.9(5) . .
N3 C3 N2 C4 -179.4(3) . .
S1 C3 N2 C4 0.1(5) . .
N3 C3 N2 Cd1 -3.0(5) . .
S1 C3 N2 Cd1 176.44(17) . .
O1 C4 N2 C3 3.1(6) . .
C7 C4 N2 C3 -176.2(3) 2_656 .
O1 C4 N2 Cd1 -173.6(3) . .
C7 C4 N2 Cd1 7.0(4) 2_656 .
C6 C7 N1 C7 -1.0(3) . 2_656
C4 C7 N1 C7 178.2(4) 2_656 2_656
C6 C7 N1 Cd1 179.0(3) . .
C4 C7 N1 Cd1 -1.8(4) 2_656 .
O3 N4 O2 Cd1 -176.3(3) . .
O4 N4 O2 Cd1 5.1(4) . .
O3 N4 O4 Cd1 177.0(4) . .
O2 N4 O4 Cd1 -4.4(4) . .
N3 C3 S1 C2 -4.4(3) . .
N2 C3 S1 C2 176.1(3) . .
C1 C2 S1 C3 11.2(3) . .
C7 N1 Cd1 O2 -88.9(2) 2_656 2_656
C7 N1 Cd1 O2 91.1(2) . 2_656
C7 N1 Cd1 O2 91.1(2) 2_656 .
C7 N1 Cd1 O2 -88.9(2) . .
C7 N1 Cd1 N2 3.94(19) 2_656 .
C7 N1 Cd1 N2 -176.06(19) . .
C7 N1 Cd1 N2 -176.06(19) 2_656 2_656
C7 N1 Cd1 N2 3.94(19) . 2_656
C7 N1 Cd1 O4 92.47(19) 2_656 .
C7 N1 Cd1 O4 -87.53(19) . .
C7 N1 Cd1 O4 -87.53(19) 2_656 2_656
C7 N1 Cd1 O4 92.47(19) . 2_656
N4 O2 Cd1 N1 -1.0(4) . .
N4 O2 Cd1 O2 179.0(4) . 2_656
N4 O2 Cd1 N2 74.7(3) . .
N4 O2 Cd1 N2 -80.8(3) . 2_656
N4 O2 Cd1 O4 -2.8(2) . .
N4 O2 Cd1 O4 177.1(2) . 2_656
C3 N2 Cd1 N1 177.8(3) . .
C4 N2 Cd1 N1 -5.8(2) . .
C3 N2 Cd1 O2 -44.7(3) . 2_656
C4 N2 Cd1 O2 131.8(3) . 2_656
C3 N2 Cd1 O2 39.4(3) . .
C4 N2 Cd1 O2 -144.2(3) . .
C3 N2 Cd1 N2 177.8(3) . 2_656
C4 N2 Cd1 N2 -5.8(2) . 2_656
C3 N2 Cd1 O4 89.3(3) . .
C4 N2 Cd1 O4 -94.2(3) . .
C3 N2 Cd1 O4 -94.8(3) . 2_656
C4 N2 Cd1 O4 81.7(3) . 2_656
N4 O4 Cd1 N1 -176.0(2) . .
N4 O4 Cd1 O2 5.2(3) . 2_656
N4 O4 Cd1 O2 2.8(2) . .
N4 O4 Cd1 N2 -104.5(2) . .
N4 O4 Cd1 N2 112.5(2) . 2_656
N4 O4 Cd1 O4 -176.0(2) . 2_656
