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#$Date: 2020-07-06 06:02:04 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704156.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_7704156
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Huang, Rui-Xiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Lee, Gene-Hsiang'
'Song, You'
'Lin, Tien-Sung'
'Peng, Shie-Ming'
_publ_section_title
;
 Structures and paramagnetism of five heterometallic pentanuclear metal
 strings containing as many as four different metals:
 NiPtCo₂Pd(tpda)₄Cl₂.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7299
_journal_page_last               7303
_journal_paper_doi               10.1039/d0dt01088j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60.5 H45 Cl3 Co3 N20 Pd Pt'
_chemical_formula_weight         1636.79
_chemical_name_systematic        CoPtCo2Pd(tpda)4Cl2
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5398(6)
_cell_length_b                   10.5398(6)
_cell_length_c                   27.1120(14)
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.50
_cell_volume                     3011.8(3)
_computing_cell_refinement       'Bruker DENZO-SMN'
_computing_data_collection       'Bruker COLLECT'
_computing_data_reduction        'Bruker DENZO-SMN'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6035
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    3.608
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²+3.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1370
_reflns_number_total             1757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01088j2.cif
_cod_data_source_block           ic17480
_cod_depositor_comments
'Adding full bibliography for 7704154--7704159.cif.'
_cod_original_cell_volume        3011.8(4)
_cod_original_formula_sum        'C60.50 H45 Cl3 Co3 N20 Pd Pt'
_cod_database_code               7704156
_shelx_shelxl_version_number     2018/3
_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   0.584
_shelx_estimated_absorpt_t_max   0.657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_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
Co1 Co 0.000000 1.000000 0.1794(4) 0.0362(9) Uani 0.5 4 d S T P A 1
Co2 Co 0.000000 1.000000 0.0789(4) 0.0316(4) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.000000 1.000000 0.2627(8) 0.041(3) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.000000 1.000000 0.1685(2) 0.0362(9) Uani 0.5 4 d S T P A 2
Pt1 Pt 0.000000 1.000000 0.08764(8) 0.0316(4) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.000000 1.000000 0.2754(8) 0.042(4) Uani 0.5 4 d S T P B 2
Co3 Co 0.000000 1.000000 0.000000 0.0284(3) Uani 1 8 d S T P . .
N3 N -0.0633(4) 0.8267(4) 0.000000 0.0323(10) Uani 1 2 d S T P A .
C8 C -0.1466(6) 0.5787(5) 0.000000 0.0491(15) Uani 1 2 d S T P . .
H8 H -0.208083 0.515401 -0.000001 0.059 Uiso 1 2 calc R U P C 1
N1 N 0.0626(12) 0.8116(14) 0.1689(5) 0.034(3) Uani 0.5 1 d . . P A 1
N2 N -0.0008(6) 0.8139(6) 0.0871(2) 0.0304(14) Uani 0.5 1 d . . P A 1
C1 C 0.124(3) 0.757(3) 0.2044(12) 0.043(5) Uani 0.5 1 d . U P A 1
H1 H 0.127901 0.799100 0.234537 0.051 Uiso 0.5 1 calc R U P A 1
C2 C 0.186(2) 0.641(3) 0.2007(11) 0.057(5) Uani 0.5 1 d . U P A 1
H2 H 0.233322 0.608567 0.226810 0.068 Uiso 0.5 1 calc R U P A 1
C3 C 0.1757(15) 0.5779(18) 0.1594(7) 0.062(5) Uani 0.5 1 d . U P A 1
H3 H 0.206497 0.495429 0.157328 0.075 Uiso 0.5 1 calc R U P A 1
C4 C 0.1202(11) 0.6320(9) 0.1192(3) 0.054(2) Uani 0.5 1 d . . P A 1
H4 H 0.123223 0.592051 0.088684 0.064 Uiso 0.5 1 calc R U P A 1
C5 C 0.0576(7) 0.7505(7) 0.1248(3) 0.0344(17) Uani 0.5 1 d . . P A 1
C6 C -0.0536(10) 0.7538(8) 0.0467(3) 0.0313(18) Uani 0.5 1 d . . P A 1
C7 C -0.0981(12) 0.6288(11) 0.0470(4) 0.043(3) Uani 0.5 1 d . . P A 1
H7 H -0.096978 0.579655 0.075463 0.052 Uiso 0.5 1 calc R U P A 1
N1' N 0.1016(12) 0.8293(14) 0.1586(5) 0.032(2) Uani 0.5 1 d . . P A 2
N2' N -0.1197(6) 0.8580(6) 0.0771(2) 0.0296(13) Uani 0.5 1 d . . P A 2
C1' C 0.103(3) 0.743(3) 0.1994(13) 0.052(7) Uani 0.5 1 d . U P A 2
H1' H 0.065563 0.769615 0.228815 0.063 Uiso 0.5 1 calc R U P A 2
C2' C 0.1526(19) 0.630(3) 0.1979(11) 0.054(5) Uani 0.5 1 d . U P A 2
H2' H 0.148363 0.574702 0.224564 0.064 Uiso 0.5 1 calc R U P A 2
C3' C 0.2178(13) 0.5944(15) 0.1503(6) 0.041(3) Uani 0.5 1 d . U P A 2
H3' H 0.261845 0.518186 0.147876 0.050 Uiso 0.5 1 calc R U P A 2
C4' C 0.2115(8) 0.6748(7) 0.1107(3) 0.0377(17) Uani 0.5 1 d . . P A 2
H4' H 0.244662 0.649260 0.080508 0.045 Uiso 0.5 1 calc R U P A 2
C5' C 0.1555(7) 0.7962(7) 0.1151(3) 0.0349(17) Uani 0.5 1 d . . P A 2
C6' C -0.1175(9) 0.7785(8) 0.0367(3) 0.0300(18) Uani 0.5 1 d . . P A 2
C7' C -0.1556(11) 0.6502(10) 0.0383(4) 0.037(2) Uani 0.5 1 d . . P A 2
H7' H -0.187643 0.616784 0.067502 0.044 Uiso 0.5 1 calc R U P A 2
C9 C 0.014(18) 0.909(3) 0.500000 0.16(5) Uiso 0.125 2 d DS . P D 1
H9A H -0.051753 0.844175 0.500000 0.193 Uiso 0.0625 1 calc R U P D -1
H9B H 0.095460 0.866407 0.500000 0.193 Uiso 0.0625 1 calc R U P D -1
Cl3 Cl 0.000000 1.000000 0.44733(19) 0.193(6) Uiso 0.5 4 d DS . P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
N1 Co1 N1 164.5(10) 4_465 3_665 ?
N1 Co1 N1 88.96(14) 4_465 2_575 ?
N1 Co1 N1 88.96(14) 3_665 2_575 ?
N1 Co1 N1 88.96(14) 4_465 . ?
N1 Co1 N1 88.96(14) 3_665 . ?
N1 Co1 N1 164.5(10) 2_575 . ?
N1 Co1 Cl1 97.7(5) 4_465 . ?
N1 Co1 Cl1 97.7(5) 3_665 . ?
N1 Co1 Cl1 97.7(5) 2_575 . ?
N1 Co1 Cl1 97.7(5) . . ?
N1 Co1 Co2 82.3(5) 4_465 . ?
N1 Co1 Co2 82.3(5) 3_665 . ?
N1 Co1 Co2 82.3(5) 2_575 . ?
N1 Co1 Co2 82.3(5) . . ?
Cl1 Co1 Co2 180.0 . . ?
N2 Co2 N2 89.26(7) . 3_665 ?
N2 Co2 N2 167.0(6) . 2_575 ?
N2 Co2 N2 89.26(7) 3_665 2_575 ?
N2 Co2 N2 89.26(7) . 4_465 ?
N2 Co2 N2 167.0(6) 3_665 4_465 ?
N2 Co2 N2 89.26(7) 2_575 4_465 ?
N2 Co2 Co3 96.5(3) . . ?
N2 Co2 Co3 96.5(3) 3_665 . ?
N2 Co2 Co3 96.5(3) 2_575 . ?
N2 Co2 Co3 96.5(3) 4_465 . ?
N2 Co2 Co1 83.5(3) . . ?
N2 Co2 Co1 83.5(3) 3_665 . ?
N2 Co2 Co1 83.5(3) 2_575 . ?
N2 Co2 Co1 83.5(3) 4_465 . ?
Co3 Co2 Co1 180.0 . . ?
N1' Pd1 N1' 89.07(11) . 3_665 ?
N1' Pd1 N1' 165.3(9) 4_465 3_665 ?
N1' Pd1 N1' 165.3(9) . 2_575 ?
N1' Pd1 N1' 89.07(11) 4_465 2_575 ?
N1' Pd1 N1' 89.07(11) 3_665 2_575 ?
N1' Pd1 Pt1 82.7(4) . . ?
N1' Pd1 Pt1 82.7(4) 4_465 . ?
N1' Pd1 Pt1 82.7(4) 3_665 . ?
N1' Pd1 Pt1 82.7(4) 2_575 . ?
N2' Pt1 N2' 88.80(5) 2_575 4_465 ?
N2' Pt1 N2' 88.80(5) 2_575 3_665 ?
N2' Pt1 N2' 163.4(4) 4_465 3_665 ?
N2' Pt1 N2' 163.4(4) 2_575 . ?
N2' Pt1 N2' 88.80(5) 4_465 . ?
N2' Pt1 N2' 88.80(5) 3_665 . ?
N2' Pt1 Pd1 98.32(18) 2_575 . ?
N2' Pt1 Pd1 98.32(18) 4_465 . ?
N2' Pt1 Pd1 98.32(18) 3_665 . ?
N2' Pt1 Pd1 98.32(18) . . ?
N2' Pt1 Co3 81.68(18) 2_575 . ?
N2' Pt1 Co3 81.68(18) 4_465 . ?
N2' Pt1 Co3 81.68(18) 3_665 . ?
N2' Pt1 Co3 81.68(18) . . ?
Pd1 Pt1 Co3 180.0 . . ?
N3 Co3 N3 90.0 9_575 11_465 ?
N3 Co3 N3 90.0 9_575 3_665 ?
N3 Co3 N3 180.0 11_465 3_665 ?
N3 Co3 N3 180.0 9_575 . ?
N3 Co3 N3 90.001(1) 11_465 . ?
N3 Co3 N3 90.0 3_665 . ?
N3 Co3 Co2 90.0 9_575 . ?
N3 Co3 Co2 90.0 11_465 . ?
N3 Co3 Co2 90.0 3_665 . ?
N3 Co3 Co2 90.0 . . ?
N3 Co3 Co2 90.0 9_575 9_575 ?
N3 Co3 Co2 90.0 11_465 9_575 ?
N3 Co3 Co2 90.0 3_665 9_575 ?
N3 Co3 Co2 90.0 . 9_575 ?
Co2 Co3 Co2 180.0 . 9_575 ?
N3 Co3 Pt1 90.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 11_465 9_575 ?
N3 Co3 Pt1 90.0 3_665 9_575 ?
N3 Co3 Pt1 90.0 . 9_575 ?
Co2 Co3 Pt1 180.0 . 9_575 ?
Co2 Co3 Pt1 0.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 9_575 . ?
N3 Co3 Pt1 90.0 11_465 . ?
N3 Co3 Pt1 90.0 3_665 . ?
N3 Co3 Pt1 90.0 . . ?
Pt1 Co3 Pt1 180.0 9_575 . ?
C6' N3 C6' 105.0(8) 10 . ?
C6 N3 C6 117.1(7) 10 . ?
C6' N3 Co3 122.4(4) 10 . ?
C6' N3 Co3 122.4(4) . . ?
C6 N3 Co3 117.5(4) 10 . ?
C6 N3 Co3 117.5(4) . . ?
C7 C8 C7 120.0(11) 10 . ?
C1 N1 C5 117.6(18) . . ?
C1 N1 Co1 118.2(17) . . ?
C5 N1 Co1 123.5(11) . . ?
C5 N2 C6 123.3(7) . . ?
C5 N2 Co2 124.7(5) . . ?
C6 N2 Co2 111.5(6) . . ?
N1 C1 C2 125(3) . . ?
C3 C2 C1 118(3) . . ?
C2 C3 C4 120.7(19) . . ?
C3 C4 C5 118.9(11) . . ?
N1 C5 N2 116.2(9) . . ?
N1 C5 C4 119.4(9) . . ?
N2 C5 C4 124.1(7) . . ?
N2 C6 C7 124.3(8) . . ?
N2 C6 N3 117.8(6) . . ?
C7 C6 N3 117.9(8) . . ?
C6 C7 C8 116.8(9) . . ?
C5' N1' C1' 120.4(18) . . ?
C5' N1' Pd1 122.9(10) . . ?
C1' N1' Pd1 116.4(16) . . ?
C5' N2' C6' 123.1(7) 4_465 . ?
C5' N2' Pt1 112.5(5) 4_465 . ?
C6' N2' Pt1 124.3(5) . . ?
C2' C1' N1' 124(3) . . ?
C1' C2' C3' 116(3) . . ?
C4' C3' C2' 119.6(16) . . ?
C3' C4' C5' 120.9(10) . . ?
N1' C5' N2' 116.5(9) . 3_665 ?
N1' C5' C4' 118.8(9) . . ?
N2' C5' C4' 124.5(7) 3_665 . ?
N3 C6' N2' 113.0(7) . . ?
N3 C6' C7' 122.8(8) . . ?
N2' C6' C7' 123.6(8) . . ?
N3 C6' C6' 37.5(4) . 10 ?
C8 C7' C6' 121.1(9) . . ?
C9 C9 C9 90.000(14) 11_466 3_665 ?
C9 C9 Cl3 66.6(4) 11_466 9_576 ?
C9 C9 Cl3 66.6(4) 3_665 9_576 ?
C9 C9 Cl3 66.6(4) 11_466 . ?
C9 C9 Cl3 66.6(4) 3_665 . ?
Cl3 C9 Cl3 111.5(12) 9_576 . ?
C9 C9 C9 45.00(3) 11_466 9_576 ?
C9 C9 C9 45.00(3) 3_665 9_576 ?
Cl3 C9 C9 55.8(6) 9_576 9_576 ?
Cl3 C9 C9 55.8(6) . 9_576 ?
C9 Cl3 C9 46.9(8) . 3_665 ?
C9 Cl3 C9 68.5(12) . 9_576 ?
C9 Cl3 C9 46.9(8) 3_665 9_576 ?
C9 Cl3 C9 46.9(8) . 11_466 ?
C9 Cl3 C9 68.5(12) 3_665 11_466 ?
C9 Cl3 C9 46.9(8) 9_576 11_466 ?
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
Co1 N1 2.112(16) 4_465 ?
Co1 N1 2.112(16) 3_665 ?
Co1 N1 2.112(16) 2_575 ?
Co1 N1 2.112(16) . ?
Co1 Cl1 2.26(2) . ?
Co1 Co2 2.724(15) . ?
Co2 N2 1.974(6) . ?
Co2 N2 1.974(6) 3_665 ?
Co2 N2 1.974(6) 2_575 ?
Co2 N2 1.974(6) 4_465 ?
Co2 Co3 2.139(10) . ?
Pd1 N1' 2.111(15) . ?
Pd1 N1' 2.111(15) 4_465 ?
Pd1 N1' 2.111(15) 3_665 ?
Pd1 N1' 2.111(15) 2_575 ?
Pd1 Pt1 2.193(6) . ?
Pt1 N2' 1.978(6) 2_575 ?
Pt1 N2' 1.978(6) 4_465 ?
Pt1 N2' 1.978(6) 3_665 ?
Pt1 N2' 1.978(6) . ?
Pt1 Co3 2.376(2) . ?
Co3 N3 1.944(4) 9_575 ?
Co3 N3 1.944(4) 11_465 ?
Co3 N3 1.944(4) 3_665 ?
Co3 N3 1.944(4) . ?
N3 C6' 1.256(9) 10 ?
N3 C6' 1.256(9) . ?
N3 C6 1.485(9) 10 ?
N3 C6 1.485(9) . ?
C8 C7' 1.286(12) . ?
C8 C7' 1.287(12) 10 ?
C8 C7 1.470(12) 10 ?
C8 C7 1.470(12) . ?
N1 C1 1.30(4) . ?
N1 C5 1.359(17) . ?
N2 C5 1.366(9) . ?
N2 C6 1.382(10) . ?
C1 C2 1.39(4) . ?
C2 C3 1.30(4) . ?
C3 C4 1.36(2) . ?
C4 C5 1.420(11) . ?
C6 C7 1.399(15) . ?
N1' C5' 1.354(15) . ?
N1' C1' 1.43(4) . ?
N2' C5' 1.367(10) 4_465 ?
N2' C6' 1.378(10) . ?
C1' C2' 1.30(4) . ?
C2' C3' 1.51(3) . ?
C3' C4' 1.369(18) . ?
C4' C5' 1.415(10) . ?
C6' C7' 1.411(14) . ?
C6' C6' 1.992(16) 10 ?
C9 C9 1.37(3) 11_466 ?
C9 C9 1.37(3) 3_665 ?
C9 Cl3 1.727(10) 9_576 ?
C9 Cl3 1.727(10) . ?
C9 C9 1.94(4) 9_576 ?
