#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032029.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_7032029
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         'C27 H18 Cd2 N13 O14 S4'
_chemical_formula_sum            'C27 H18 Cd2 N13 O14 S4'
_chemical_formula_weight         1101.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                114.861(4)
_cell_angle_beta                 98.299(2)
_cell_angle_gamma                95.304(5)
_cell_formula_units_Z            1
_cell_length_a                   8.983(3)
_cell_length_b                   9.998(5)
_cell_length_c                   11.870(4)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.70
_cell_volume                     943.1(7)
_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 (Altomare et. al.,1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16506
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction

;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       plates
_exptl_crystal_F_000             543
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.296
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1164P)²+2.7106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             4530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02079k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7032028--7032032.cif.'
_cod_database_code               7032029
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.847
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2620(10) 0.4450(9) 0.0541(8) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.3339 0.4008 0.0079 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1489(9) 0.3685(9) 0.0739(8) 0.0500(18) Uani 1 1 d . . . . .
H2 H 0.1339 0.2654 0.0457 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1450(8) 0.6394(8) 0.1686(7) 0.0401(15) Uani 1 1 d . . . . .
C4 C 0.0001(8) 0.8101(8) 0.2725(7) 0.0404(15) Uani 1 1 d . . . . .
C5 C -0.0174(8) 0.9717(8) 0.3309(7) 0.0390(15) Uani 1 1 d . . . . .
C6 C -0.1452(8) 1.0158(9) 0.3821(8) 0.0472(18) Uani 1 1 d . . . . .
H6 H -0.2216 0.9450 0.3801 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1569(9) 1.1652(9) 0.4354(9) 0.055(2) Uani 1 1 d . . . . .
H7 H -0.2425 1.1958 0.4680 0.066 Uiso 1 1 calc R U . . .
C8 C -0.0426(10) 1.2677(9) 0.4401(8) 0.0504(18) Uani 1 1 d . . . . .
H8 H -0.0472 1.3694 0.4785 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0842(7) 1.2163(8) 0.3850(7) 0.0365(14) Uani 1 1 d . . . . .
C10 C 0.2089(8) 1.3252(7) 0.3805(7) 0.0371(14) Uani 1 1 d . . . . .
C11 C 0.4256(8) 1.3603(7) 0.3104(6) 0.0366(14) Uani 1 1 d . . . . .
C12 C 0.6386(10) 1.4281(10) 0.2485(9) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.7229 1.4116 0.2103 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5992(10) 1.5631(9) 0.3072(9) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.6518 1.6515 0.3138 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5000 1.0000 0.5000 0.068(4) Uani 1 2 d S U P . .
N1 N 0.2621(7) 0.5975(6) 0.1092(6) 0.0451(14) Uani 1 1 d D . . . .
H1A H 0.3384 0.6605 0.1023 0.054 Uiso 1 1 d D U . . .
N2 N 0.1286(6) 0.7842(6) 0.2233(6) 0.0371(12) Uani 1 1 d . . . . .
N3 N 0.0939(6) 1.0733(6) 0.3343(5) 0.0323(11) Uani 1 1 d . . . . .
N4 N 0.3172(6) 1.2614(6) 0.3182(5) 0.0362(12) Uani 1 1 d . . . . .
N5 N 0.5392(8) 1.3170(7) 0.2518(7) 0.0524(16) Uani 1 1 d D . . . .
H5A H 0.5600 1.2245 0.2243 0.063 Uiso 1 1 d D U . . .
N6 N 0.5654(8) 0.8981(6) 0.1201(8) 0.068(2) Uani 1 1 d D . . . .
N7 N 0.1556(11) 0.8882(11) -0.0270(10) 0.062(5) Uani 0.5 1 d D . P . .
O1 O -0.0981(7) 0.7154(6) 0.2718(6) 0.0565(14) Uani 1 1 d . . . . .
O2 O 0.2045(7) 1.4586(5) 0.4314(6) 0.0522(14) Uani 1 1 d . . . . .
O3 O 0.5195(8) 1.0161(7) 0.1836(8) 0.085(2) Uani 1 1 d D . . . .
O4 O 0.6782(10) 0.9030(10) 0.0723(10) 0.110(3) Uani 1 1 d D . . . .
O5 O 0.5304(18) 0.7838(14) 0.1345(18) 0.081(4) Uani 0.5631 1 d D . P A 1
O5' O 0.477(2) 0.7756(15) 0.070(2) 0.081(4) Uani 0.4369 1 d D . P A 2
O6 O 0.2601(13) 0.8326(15) 0.0067(12) 0.069(3) Uani 0.5 1 d D . P B .
O7 O 0.1177(16) 0.9917(12) 0.0592(9) 0.072(4) Uani 0.5 1 d D . P B .
O8 O 0.087(2) 0.8279(17) -0.1400(10) 0.090(5) Uani 0.5 1 d D . P . .
O9 O 0.4570(15) 0.8977(14) 0.3672(14) 0.035(3) Uani 0.326 1 d . . P B 1
O9' O 0.433(3) 1.080(3) 0.474(3) 0.035(3) Uani 0.174 1 d . . P B 2
S1 S 0.0325(2) 0.4840(2) 0.1586(2) 0.0475(5) Uani 1 1 d . . . . .
S2 S 0.4386(2) 1.5522(2) 0.36907(19) 0.0458(4) Uani 1 1 d . . . . .
Cd1 Cd 0.29356(5) 0.99487(5) 0.24290(5) 0.0387(2) 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'
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
C2 C1 N1 113.0(7) . .
C2 C1 H1 123.5 . .
N1 C1 H1 123.5 . .
C1 C2 S1 111.6(6) . .
C1 C2 H2 124.2 . .
S1 C2 H2 124.2 . .
N2 C3 N1 121.0(6) . .
N2 C3 S1 129.4(6) . .
N1 C3 S1 109.6(5) . .
O1 C4 N2 126.4(7) . .
O1 C4 C5 119.5(7) . .
N2 C4 C5 114.1(6) . .
N3 C5 C6 120.7(6) . .
N3 C5 C4 118.3(6) . .
C6 C5 C4 121.0(6) . .
C7 C6 C5 119.3(7) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C8 C7 C6 119.6(7) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 118.6(7) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
N3 C9 C8 121.1(6) . .
N3 C9 C10 118.5(6) . .
C8 C9 C10 120.5(6) . .
O2 C10 N4 126.2(6) . .
O2 C10 C9 119.2(6) . .
N4 C10 C9 114.7(6) . .
N5 C11 N4 122.2(6) . .
N5 C11 S2 109.8(5) . .
N4 C11 S2 128.0(5) . .
C13 C12 N5 111.8(8) . .
C13 C12 H12 124.1 . .
N5 C12 H12 124.1 . .
C12 C13 S2 111.5(6) . .
C12 C13 H13 124.2 . .
S2 C13 H13 124.2 . .
O9' C14 O9' 179.999(14) 2_676 .
O9 C14 O9 180.0 . 2_676
C3 N1 C1 114.7(6) . .
C3 N1 H1A 126.0 . .
C1 N1 H1A 119.3 . .
C3 N2 C4 115.0(6) . .
C3 N2 Cd1 128.0(5) . .
C4 N2 Cd1 117.0(4) . .
C9 N3 C5 120.6(6) . .
C9 N3 Cd1 120.1(4) . .
C5 N3 Cd1 119.2(4) . .
C10 N4 C11 114.1(6) . .
C10 N4 Cd1 115.9(4) . .
C11 N4 Cd1 130.0(4) . .
C11 N5 C12 116.2(7) . .
C11 N5 H5A 123.5 . .
C12 N5 H5A 119.8 . .
O4 N6 O5 116.6(10) . .
O4 N6 O5' 115.7(14) . .
O4 N6 O3 120.0(7) . .
O5 N6 O3 120.0(11) . .
O5' N6 O3 120.5(13) . .
O7 N7 O6 115.3(13) . .
O7 N7 O8 124.9(12) . .
O6 N7 O8 119.4(13) . .
N6 O3 Cd1 117.6(5) . .
N7 O6 Cd1 96.6(9) . .
N7 O7 Cd1 99.2(9) . .
C14 O9 Cd1 112.9(6) . .
C14 O9' Cd1 119.5(16) . .
C3 S1 C2 91.1(4) . .
C13 S2 C11 90.7(4) . .
N3 Cd1 O3 157.1(2) . .
N3 Cd1 N2 71.25(19) . .
O3 Cd1 N2 131.6(2) . .
N3 Cd1 N4 70.73(19) . .
O3 Cd1 N4 86.5(2) . .
N2 Cd1 N4 141.91(19) . .
N3 Cd1 O9 110.4(4) . .
O3 Cd1 O9 77.8(4) . .
N2 Cd1 O9 77.6(3) . .
N4 Cd1 O9 118.3(3) . .
N3 Cd1 O7 80.1(3) . .
O3 Cd1 O7 100.0(4) . .
N2 Cd1 O7 88.5(3) . .
N4 Cd1 O7 82.8(3) . .
O9 Cd1 O7 158.2(4) . .
N3 Cd1 O6 122.0(3) . .
O3 Cd1 O6 70.7(3) . .
N2 Cd1 O6 80.6(3) . .
N4 Cd1 O6 118.5(3) . .
O9 Cd1 O6 111.4(4) . .
O7 Cd1 O6 48.9(3) . .
N3 Cd1 O9' 83.4(6) . .
O3 Cd1 O9' 90.6(6) . .
N2 Cd1 O9' 97.4(6) . .
N4 Cd1 O9' 80.5(5) . .
O7 Cd1 O9' 159.6(6) . .
O6 Cd1 O9' 151.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.322(12) .
C1 N1 1.383(9) .
C1 H1 0.9300 .
C2 S1 1.729(8) .
C2 H2 0.9300 .
C3 N2 1.347(9) .
C3 N1 1.351(10) .
C3 S1 1.724(7) .
C4 O1 1.229(8) .
C4 N2 1.365(9) .
C4 C5 1.501(9) .
C5 N3 1.342(9) .
C5 C6 1.397(10) .
C6 C7 1.378(11) .
C6 H6 0.9300 .
C7 C8 1.359(12) .
C7 H7 0.9300 .
C8 C9 1.426(10) .
C8 H8 0.9300 .
C9 N3 1.314(8) .
C9 C10 1.511(9) .
C10 O2 1.219(8) .
C10 N4 1.351(9) .
C11 N5 1.321(9) .
C11 N4 1.364(8) .
C11 S2 1.730(7) .
C12 C13 1.343(13) .
C12 N5 1.377(10) .
C12 H12 0.9300 .
C13 S2 1.725(9) .
C13 H13 0.9300 .
C14 O9' 1.16(2) 2_676
C14 O9' 1.16(2) .
C14 O9 1.441(14) .
C14 O9 1.441(14) 2_676
N1 H1A 0.9239 .
N2 Cd1 2.366(6) .
N3 Cd1 2.262(5) .
N4 Cd1 2.405(5) .
N5 H5A 0.8902 .
N6 O4 1.237(12) .
N6 O5 1.244(5) .
N6 O5' 1.247(5) .
N6 O3 1.250(11) .
N7 O7 1.228(5) .
N7 O6 1.235(5) .
N7 O8 1.248(5) .
O3 Cd1 2.262(7) .
O6 Cd1 2.535(13) .
O7 Cd1 2.488(12) .
O9 Cd1 2.474(12) .
O9' Cd1 2.59(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
N1 C1 C2 S1 2.0(10) .
O1 C4 C5 N3 177.7(7) .
N2 C4 C5 N3 -2.8(10) .
O1 C4 C5 C6 -1.4(11) .
N2 C4 C5 C6 178.2(7) .
N3 C5 C6 C7 0.6(12) .
C4 C5 C6 C7 179.7(7) .
C5 C6 C7 C8 -1.5(14) .
C6 C7 C8 C9 2.3(14) .
C7 C8 C9 N3 -2.3(12) .
C7 C8 C9 C10 176.1(8) .
N3 C9 C10 O2 -177.2(7) .
C8 C9 C10 O2 4.4(11) .
N3 C9 C10 N4 2.8(10) .
C8 C9 C10 N4 -175.7(7) .
N5 C12 C13 S2 0.9(11) .
N2 C3 N1 C1 -178.1(7) .
S1 C3 N1 C1 1.3(8) .
C2 C1 N1 C3 -2.2(11) .
N1 C3 N2 C4 175.8(6) .
S1 C3 N2 C4 -3.4(10) .
N1 C3 N2 Cd1 -4.1(10) .
S1 C3 N2 Cd1 176.7(4) .
O1 C4 N2 C3 0.5(11) .
C5 C4 N2 C3 -179.0(6) .
O1 C4 N2 Cd1 -179.6(6) .
C5 C4 N2 Cd1 0.9(8) .
C8 C9 N3 C5 1.4(10) .
C10 C9 N3 C5 -177.0(6) .
C8 C9 N3 Cd1 178.3(5) .
C10 C9 N3 Cd1 -0.1(8) .
C6 C5 N3 C9 -0.6(11) .
C4 C5 N3 C9 -179.7(6) .
C6 C5 N3 Cd1 -177.5(6) .
C4 C5 N3 Cd1 3.4(8) .
O2 C10 N4 C11 -2.6(11) .
C9 C10 N4 C11 177.5(6) .
O2 C10 N4 Cd1 176.1(6) .
C9 C10 N4 Cd1 -3.9(8) .
N5 C11 N4 C10 -179.4(7) .
S2 C11 N4 C10 -0.3(9) .
N5 C11 N4 Cd1 2.1(10) .
S2 C11 N4 Cd1 -178.8(3) .
N4 C11 N5 C12 178.6(7) .
S2 C11 N5 C12 -0.7(10) .
C13 C12 N5 C11 -0.1(12) .
O4 N6 O3 Cd1 171.2(9) .
O5 N6 O3 Cd1 -30.1(15) .
O5' N6 O3 Cd1 14.2(17) .
O7 N7 O6 Cd1 1.8(12) .
O8 N7 O6 Cd1 -170.8(12) .
O6 N7 O7 Cd1 -1.8(13) .
O8 N7 O7 Cd1 170.3(13) .
O9' C14 O9 Cd1 178.0(14) 2_676
O9' C14 O9 Cd1 -2.0(14) .
O9 C14 O9' Cd1 2.0(14) .
O9 C14 O9' Cd1 -178.0(14) 2_676
N2 C3 S1 C2 179.1(7) .
N1 C3 S1 C2 -0.1(6) .
C1 C2 S1 C3 -1.1(7) .
C12 C13 S2 C11 -1.1(8) .
N5 C11 S2 C13 1.0(6) .
N4 C11 S2 C13 -178.2(7) .
