#------------------------------------------------------------------------------
#$Date: 2018-08-16 00:01:38 +0200 (jue 16 de ago de 2018) $
#$Revision: 209738 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/27/7102775.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_7102775
loop_
_publ_author_name
'Clayton, Hayley J.'
'Harding, Lindsay P.'
'Irvine, John P.'
'Jeffery, John C.'
'Riis-Johannessen, T.'
'Laws, Andrew P.'
'Rice, Craig R.'
'Whitehead, Martina'
_publ_section_title
;
 Metal-specific allosteric activation and deactivation of a diamine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              108
_journal_page_last               110
_journal_paper_doi               10.1039/b714256k
_journal_year                    2008
_chemical_formula_sum            'C21 H20 Cd Cl2 N6 O8 S2'
_chemical_formula_weight         731.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.685(2)
_cell_angle_beta                 104.617(2)
_cell_angle_gamma                105.987(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9198(3)
_cell_length_b                   11.5523(4)
_cell_length_c                   13.7786(5)
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      139.708
_cell_measurement_theta_min      6.766
_cell_volume                     1294.07(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9914
_diffrn_reflns_theta_full        70.21
_diffrn_reflns_theta_max         70.21
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    10.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                3826
_reflns_number_total             4397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714256k.txt
_cod_data_source_block           craig25m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102775
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 0.54352(3) 0.76254(2) 0.75540(2) 0.02458(10) Uani 1 1 d . . .
N11 N 0.3473(4) 0.5943(3) 0.6516(3) 0.0258(7) Uani 1 1 d . . .
C12 C 0.2497(5) 0.5304(3) 0.6972(3) 0.0261(9) Uani 1 1 d . . .
S13 S 0.09794(12) 0.40589(9) 0.61569(8) 0.0304(2) Uani 1 1 d . . .
C14 C 0.1735(6) 0.4432(4) 0.5167(3) 0.0317(10) Uani 1 1 d . . .
C15 C 0.3045(5) 0.5450(4) 0.5482(3) 0.0292(9) Uani 1 1 d . . .
C16 C 0.4006(6) 0.6091(4) 0.4853(4) 0.0345(10) Uani 1 1 d . . .
N21 N 0.3868(4) 0.6706(3) 0.8545(3) 0.0231(7) Uani 1 1 d . . .
C22 C 0.4157(5) 0.7186(3) 0.9544(3) 0.0242(8) Uani 1 1 d . . .
C23 C 0.3182(5) 0.6546(3) 1.0102(3) 0.0256(9) Uani 1 1 d . . .
N23 N 0.3201(4) 0.6978(3) 1.1073(3) 0.0297(8) Uani 1 1 d . . .
C24 C 0.2036(5) 0.5387(4) 0.9590(4) 0.0284(9) Uani 1 1 d . . .
C25 C 0.1773(5) 0.4942(4) 0.8591(3) 0.0265(9) Uani 1 1 d . . .
C26 C 0.2702(5) 0.5649(3) 0.8068(3) 0.0241(8) Uani 1 1 d . . .
C1 C 0.4656(5) 0.7717(3) 1.1894(3) 0.0268(9) Uani 1 1 d . . .
C2 C 0.4148(6) 0.7923(4) 1.2861(3) 0.0343(10) Uani 1 1 d . . .
C3 C 0.5947(6) 0.7059(4) 1.2051(4) 0.0359(11) Uani 1 1 d . . .
N31 N 0.6274(4) 0.8744(3) 0.9234(3) 0.0233(7) Uani 1 1 d . . .
C32 C 0.5510(5) 0.8386(3) 0.9928(3) 0.0233(8) Uani 1 1 d . . .
C33 C 0.5995(5) 0.9148(3) 1.0903(3) 0.0242(8) Uani 1 1 d . . .
N33 N 0.5289(5) 0.8922(3) 1.1659(3) 0.0293(8) Uani 1 1 d . . .
C34 C 0.7249(5) 1.0291(4) 1.1088(3) 0.0260(9) Uani 1 1 d . . .
C35 C 0.7979(5) 1.0625(4) 1.0359(3) 0.0267(9) Uani 1 1 d . . .
C36 C 0.7469(5) 0.9814(3) 0.9421(3) 0.0254(9) Uani 1 1 d . . .
N41 N 0.7600(4) 0.9283(3) 0.7692(3) 0.0248(7) Uani 1 1 d . . .
C42 C 0.8149(5) 1.0051(3) 0.8576(3) 0.0245(8) Uani 1 1 d . . .
S43 S 0.97282(12) 1.13336(9) 0.86297(8) 0.0303(2) Uani 1 1 d . . .
C44 C 0.9607(5) 1.0780(4) 0.7394(4) 0.0331(10) Uani 1 1 d . . .
C45 C 0.8417(5) 0.9682(4) 0.6995(3) 0.0284(9) Uani 1 1 d . . .
C46 C 0.7938(6) 0.8917(4) 0.5957(4) 0.0341(10) Uani 1 1 d . . .
Cl1 Cl 0.84393(11) 0.63171(8) 0.79600(7) 0.0276(2) Uani 1 1 d . . .
O1A O 0.7050(4) 0.6393(3) 0.7184(3) 0.0501(9) Uani 1 1 d . . .
O1B O 0.9899(4) 0.6965(3) 0.7751(3) 0.0458(9) Uani 1 1 d . . .
O1C O 0.8312(4) 0.5041(2) 0.7901(3) 0.0363(7) Uani 1 1 d . . .
O1D O 0.8418(5) 0.6851(3) 0.8944(3) 0.0469(9) Uani 1 1 d . . .
Cl2 Cl 0.25237(12) 0.87420(8) 0.59127(8) 0.0309(2) Uani 1 1 d . . .
O2A O 0.4053(4) 0.8879(3) 0.6666(3) 0.0416(8) Uani 1 1 d . . .
O2B O 0.1367(4) 0.7639(3) 0.5925(4) 0.0763(15) Uani 1 1 d . . .
O2C O 0.2764(8) 0.8686(5) 0.4938(3) 0.0898(18) Uani 1 1 d . . .
O2D O 0.2022(4) 0.9786(3) 0.6170(2) 0.0358(7) Uani 1 1 d . . .
H1 H 0.561(5) 0.950(4) 1.215(4) 0.024(11) Uiso 1 1 d . . .
H2 H 0.151(4) 0.504(3) 0.994(3) 0.006(9) Uiso 1 1 d . . .
H3 H 0.105(5) 0.423(4) 0.827(3) 0.020(10) Uiso 1 1 d . . .
H4 H 0.683(7) 0.882(4) 0.565(4) 0.045(14) Uiso 1 1 d . . .
H5 H 0.396(6) 0.698(5) 0.480(4) 0.044(14) Uiso 1 1 d . . .
H6 H 0.359(6) 0.712(5) 1.300(4) 0.044(14) Uiso 1 1 d . . .
H7 H 0.518(6) 0.624(4) 0.518(4) 0.031(12) Uiso 1 1 d . . .
H8 H 0.864(6) 0.928(4) 0.560(4) 0.036(13) Uiso 1 1 d . . .
H9 H 0.372(6) 0.571(4) 0.423(4) 0.036(13) Uiso 1 1 d . . .
H10 H 0.757(5) 1.077(4) 1.173(3) 0.017(10) Uiso 1 1 d . . .
H11 H 0.123(7) 0.394(5) 0.457(4) 0.050(15) Uiso 1 1 d . . .
H12 H 0.328(6) 0.834(4) 1.275(4) 0.039(13) Uiso 1 1 d . . .
H13 H 0.879(6) 1.138(5) 1.051(4) 0.040(13) Uiso 1 1 d . . .
H14 H 1.027(7) 1.119(5) 0.707(4) 0.056(17) Uiso 1 1 d . . .
H15 H 0.628(5) 0.695(4) 1.147(4) 0.023(11) Uiso 1 1 d . . .
H16 H 0.701(7) 0.757(5) 1.264(5) 0.061(17) Uiso 1 1 d . . .
H17 H 0.551(6) 0.629(4) 1.223(4) 0.036(12) Uiso 1 1 d . . .
H18 H 0.506(7) 0.833(5) 1.343(4) 0.043(14) Uiso 1 1 d . . .
H19 H 0.266(6) 0.649(5) 1.128(4) 0.041(15) Uiso 1 1 d . . .
H20 H 0.810(6) 0.827(5) 0.602(4) 0.045(15) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N11 Cd1 N41 146.69(13) . . ?
N11 Cd1 N21 73.12(12) . . ?
N41 Cd1 N21 140.18(12) . . ?
N11 Cd1 N31 140.42(12) . . ?
N41 Cd1 N31 72.80(12) . . ?
N21 Cd1 N31 67.40(11) . . ?
N11 Cd1 O1A 79.27(12) . . ?
N41 Cd1 O1A 87.04(13) . . ?
N21 Cd1 O1A 109.27(12) . . ?
N31 Cd1 O1A 115.95(11) . . ?
N11 Cd1 O2A 88.84(10) . . ?
N41 Cd1 O2A 80.06(11) . . ?
N21 Cd1 O2A 107.47(11) . . ?
N31 Cd1 O2A 100.24(11) . . ?
O1A Cd1 O2A 135.83(13) . . ?
C12 N11 C15 112.3(3) . . ?
C12 N11 Cd1 114.3(3) . . ?
C15 N11 Cd1 133.4(3) . . ?
N11 C12 C26 122.3(4) . . ?
N11 C12 S13 113.3(3) . . ?
C26 C12 S13 124.4(3) . . ?
C14 S13 C12 89.6(2) . . ?
C15 C14 S13 111.4(4) . . ?
C15 C14 H11 132(4) . . ?
S13 C14 H11 116(4) . . ?
C14 C15 N11 113.4(4) . . ?
C14 C15 C16 127.9(4) . . ?
N11 C15 C16 118.7(4) . . ?
C15 C16 H5 116(3) . . ?
C15 C16 H7 110(3) . . ?
H5 C16 H7 102(4) . . ?
C15 C16 H9 114(3) . . ?
H5 C16 H9 105(4) . . ?
H7 C16 H9 110(4) . . ?
C26 N21 C22 122.3(4) . . ?
C26 N21 Cd1 115.1(3) . . ?
C22 N21 Cd1 122.6(2) . . ?
N21 C22 C23 119.0(4) . . ?
N21 C22 C32 113.7(3) . . ?
C23 C22 C32 127.2(4) . . ?
N23 C23 C24 117.3(4) . . ?
N23 C23 C22 125.7(4) . . ?
C24 C23 C22 117.0(4) . . ?
C23 N23 C1 124.9(4) . . ?
C23 N23 H19 112(4) . . ?
C1 N23 H19 110(4) . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H2 124(3) . . ?
C23 C24 H2 114(3) . . ?
C24 C25 C26 118.0(4) . . ?
C24 C25 H3 122(3) . . ?
C26 C25 H3 120(3) . . ?
N21 C26 C25 121.3(4) . . ?
N21 C26 C12 114.9(3) . . ?
C25 C26 C12 123.8(4) . . ?
N23 C1 N33 109.7(3) . . ?
N23 C1 C2 107.7(4) . . ?
N33 C1 C2 107.1(3) . . ?
N23 C1 C3 110.3(4) . . ?
N33 C1 C3 111.0(4) . . ?
C2 C1 C3 111.0(4) . . ?
C1 C2 H6 110(3) . . ?
C1 C2 H12 111(3) . . ?
H6 C2 H12 103(4) . . ?
C1 C2 H18 111(3) . . ?
H6 C2 H18 108(4) . . ?
H12 C2 H18 114(4) . . ?
C1 C3 H15 112(3) . . ?
C1 C3 H16 112(3) . . ?
H15 C3 H16 105(4) . . ?
C1 C3 H17 109(3) . . ?
H15 C3 H17 111(4) . . ?
H16 C3 H17 108(4) . . ?
C36 N31 C32 122.8(4) . . ?
C36 N31 Cd1 114.8(3) . . ?
C32 N31 Cd1 122.2(2) . . ?
N31 C32 C33 119.4(3) . . ?
N31 C32 C22 114.0(4) . . ?
C33 C32 C22 126.6(4) . . ?
N33 C33 C32 125.5(4) . . ?
N33 C33 C34 117.1(4) . . ?
C32 C33 C34 117.3(4) . . ?
C33 N33 C1 125.5(4) . . ?
C33 N33 H1 114(3) . . ?
C1 N33 H1 115(3) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H10 122(3) . . ?
C33 C34 H10 116(3) . . ?
C34 C35 C36 118.3(4) . . ?
C34 C35 H13 119(3) . . ?
C36 C35 H13 123(3) . . ?
N31 C36 C35 120.8(4) . . ?
N31 C36 C42 115.1(4) . . ?
C35 C36 C42 124.1(3) . . ?
C42 N41 C45 113.1(3) . . ?
C42 N41 Cd1 114.6(3) . . ?
C45 N41 Cd1 132.2(3) . . ?
N41 C42 C36 122.3(3) . . ?
N41 C42 S43 113.2(3) . . ?
C36 C42 S43 124.4(3) . . ?
C44 S43 C42 89.5(2) . . ?
C45 C44 S43 112.1(4) . . ?
C45 C44 H14 126(4) . . ?
S43 C44 H14 122(4) . . ?
C44 C45 N41 112.1(4) . . ?
C44 C45 C46 128.2(4) . . ?
N41 C45 C46 119.7(4) . . ?
C45 C46 H4 107(3) . . ?
C45 C46 H8 109(3) . . ?
H4 C46 H8 114(4) . . ?
C45 C46 H20 108(4) . . ?
H4 C46 H20 113(5) . . ?
H8 C46 H20 105(5) . . ?
O1B Cl1 O1D 110.5(2) . . ?
O1B Cl1 O1C 109.93(19) . . ?
O1D Cl1 O1C 110.7(2) . . ?
O1B Cl1 O1A 108.6(2) . . ?
O1D Cl1 O1A 109.1(2) . . ?
O1C Cl1 O1A 107.88(18) . . ?
Cl1 O1A Cd1 121.9(2) . . ?
O2B Cl2 O2C 109.3(3) . . ?
O2B Cl2 O2D 111.5(2) . . ?
O2C Cl2 O2D 110.5(2) . . ?
O2B Cl2 O2A 108.6(2) . . ?
O2C Cl2 O2A 108.8(3) . . ?
O2D Cl2 O2A 108.01(18) . . ?
Cl2 O2A Cd1 139.10(17) . . ?
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 N11 2.259(3) . ?
Cd1 N41 2.264(3) . ?
Cd1 N21 2.330(3) . ?
Cd1 N31 2.342(3) . ?
Cd1 O1A 2.386(3) . ?
Cd1 O2A 2.398(3) . ?
N11 C12 1.314(5) . ?
N11 C15 1.385(5) . ?
C12 C26 1.467(6) . ?
C12 S13 1.716(4) . ?
S13 C14 1.715(5) . ?
C14 C15 1.344(6) . ?
C14 H11 0.88(6) . ?
C15 C16 1.485(7) . ?
C16 H5 1.04(5) . ?
C16 H7 0.98(5) . ?
C16 H9 0.86(5) . ?
N21 C26 1.331(5) . ?
N21 C22 1.354(5) . ?
C22 C23 1.418(6) . ?
C22 C32 1.498(5) . ?
C23 N23 1.367(6) . ?
C23 C24 1.414(6) . ?
N23 C1 1.455(5) . ?
N23 H19 0.77(5) . ?
C24 C25 1.349(6) . ?
C24 H2 0.82(4) . ?
C25 C26 1.392(6) . ?
C25 H3 0.88(4) . ?
C1 N33 1.459(5) . ?
C1 C2 1.525(6) . ?
C1 C3 1.531(6) . ?
C2 H6 0.99(5) . ?
C2 H12 1.00(5) . ?
C2 H18 0.94(6) . ?
C3 H15 0.93(5) . ?
C3 H16 1.05(6) . ?
C3 H17 0.95(5) . ?
N31 C36 1.338(5) . ?
N31 C32 1.348(5) . ?
C32 C33 1.410(6) . ?
C33 N33 1.362(5) . ?
C33 C34 1.423(5) . ?
N33 H1 0.82(5) . ?
C34 C35 1.364(6) . ?
C34 H10 0.92(4) . ?
C35 C36 1.394(6) . ?
C35 H13 0.93(5) . ?
C36 C42 1.462(6) . ?
N41 C42 1.312(5) . ?
N41 C45 1.391(5) . ?
C42 S43 1.720(4) . ?
S43 C44 1.713(5) . ?
C44 C45 1.356(6) . ?
C44 H14 0.90(6) . ?
C45 C46 1.483(6) . ?
C46 H4 0.94(5) . ?
C46 H8 0.93(5) . ?
C46 H20 0.81(5) . ?
Cl1 O1B 1.428(3) . ?
Cl1 O1D 1.429(4) . ?
Cl1 O1C 1.437(3) . ?
Cl1 O1A 1.449(3) . ?
Cl2 O2B 1.406(4) . ?
Cl2 O2C 1.409(4) . ?
Cl2 O2D 1.435(3) . ?
Cl2 O2A 1.447(3) . ?
