#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/56/7105622.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_7105622
loop_
_publ_author_name
'Yang, Li'
'Luo, Liang'
'Zhang, Shuai'
'Su, Xiaoyu'
'Lan, Jingbo'
'Chen, Chi-Tien'
'You, Jingsong'
_publ_section_title
;
 Self-assembly from metal-organic vesicles to globular networks:
 metallogel-mediated phenylation of indole with phenyl boronic acid.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3938
_journal_page_last               3940
_journal_paper_doi               10.1039/c0cc00112k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C28 H26 Cl6 N8 O2 Pd2, 3.5(C2 H6 O S)'
_chemical_formula_sum            'C35 H47 Cl6 N8 O5.5 Pd2 S3.5'
_chemical_formula_weight         1205.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.927(2)
_cell_angle_beta                 112.740(4)
_cell_angle_gamma                99.666(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4624(5)
_cell_length_b                   10.9371(3)
_cell_length_c                   11.9010(4)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1229
_cell_measurement_theta_min      2.8974
_cell_volume                     1220.98(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4957
_reflns_number_total             5565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00112k.txt
_cod_data_source_block           xray2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constro' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1220.98(8)
_cod_original_formula_sum        'C35 H47 Cl6 N8 O5.50 Pd2 S3.50'
_cod_database_code               7105622
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
Pd Pd 1.16602(2) 0.813374(18) 1.702932(18) 0.01202(10) Uani 1 1 d . . .
Cl1 Cl 0.98433(8) 0.73714(7) 1.75832(7) 0.01866(17) Uani 1 1 d . . .
Cl2 Cl 1.35496(8) 0.88564(7) 1.65485(7) 0.01936(17) Uani 1 1 d . . .
Cl3 Cl 1.20590(10) 1.56770(9) 2.14479(8) 0.0313(2) Uani 1 1 d . . .
O1 O 1.4008(2) 1.30288(19) 1.8123(2) 0.0183(5) Uani 1 1 d . . .
H0A H 1.3777 1.3285 1.7441 0.027 Uiso 1 1 calc R . .
N1 N 1.2644(3) 0.9324(2) 1.8653(2) 0.0153(5) Uani 1 1 d . . .
N2 N 1.3846(3) 1.1066(2) 1.9955(2) 0.0161(5) Uani 1 1 d . . .
N3 N 1.0977(3) 1.4205(2) 1.6318(2) 0.0143(5) Uani 1 1 d . . .
N4 N 0.9343(3) 1.3007(2) 1.4639(2) 0.0151(5) Uani 1 1 d . . .
C1 C 1.2564(3) 0.9194(3) 1.9773(3) 0.0189(6) Uani 1 1 d . . .
H1B H 1.2077 0.8471 1.9947 0.023 Uiso 1 1 calc R . .
C2 C 1.3309(4) 1.0287(3) 2.0585(3) 0.0196(6) Uani 1 1 d . . .
H2A H 1.3429 1.0468 2.1419 0.024 Uiso 1 1 calc R . .
C3 C 1.3424(3) 1.0456(3) 1.8799(3) 0.0163(6) Uani 1 1 d . . .
H3A H 1.3654 1.0793 1.8174 0.020 Uiso 1 1 calc R . .
C4 C 1.4705(3) 1.2365(3) 2.0440(3) 0.0179(6) Uani 1 1 d . . .
H4A H 1.5485 1.2483 2.0157 0.021 Uiso 1 1 calc R . .
H4B H 1.5138 1.2487 2.1354 0.021 Uiso 1 1 calc R . .
C5 C 1.3833(3) 1.3352(3) 2.0025(3) 0.0155(6) Uani 1 1 d . . .
C6 C 1.3368(4) 1.3960(3) 2.0816(3) 0.0195(6) Uani 1 1 d . . .
H6A H 1.3568 1.3741 2.1613 0.023 Uiso 1 1 calc R . .
C7 C 1.2611(4) 1.4887(3) 2.0447(3) 0.0195(6) Uani 1 1 d . . .
C8 C 1.2308(3) 1.5208(3) 1.9288(3) 0.0165(6) Uani 1 1 d . . .
H8A H 1.1790 1.5844 1.9043 0.020 Uiso 1 1 calc R . .
C9 C 1.2759(3) 1.4605(3) 1.8478(3) 0.0144(6) Uani 1 1 d . . .
C10 C 1.3530(3) 1.3671(3) 1.8848(3) 0.0145(6) Uani 1 1 d . . .
C11 C 1.2365(3) 1.4969(3) 1.7207(3) 0.0156(6) Uani 1 1 d . . .
H11A H 1.2326 1.5870 1.7260 0.019 Uiso 1 1 calc R . .
H11B H 1.3105 1.4852 1.6910 0.019 Uiso 1 1 calc R . .
C12 C 0.9698(3) 1.4187(3) 1.6396(3) 0.0191(6) Uani 1 1 d . . .
H12A H 0.9549 1.4610 1.7051 0.023 Uiso 1 1 calc R . .
C13 C 0.8692(4) 1.3448(3) 1.5358(3) 0.0186(6) Uani 1 1 d . . .
H13A H 0.7701 1.3262 1.5154 0.022 Uiso 1 1 calc R . .
C14 C 1.0717(3) 1.3483(3) 1.5245(3) 0.0151(6) Uani 1 1 d . . .
H14A H 1.1423 1.3337 1.4965 0.018 Uiso 1 1 calc R . .
S1 S 1.50930(9) 1.32431(8) 2.55599(8) 0.02270(19) Uani 1 1 d . . .
O2 O 1.4303(3) 1.3870(3) 2.6188(2) 0.0318(6) Uani 1 1 d . . .
C15 C 1.3972(5) 1.2934(4) 2.3971(3) 0.0394(10) Uani 1 1 d . . .
H15A H 1.3930 1.3729 2.3649 0.059 Uiso 1 1 calc R . .
H15B H 1.3016 1.2507 2.3852 0.059 Uiso 1 1 calc R . .
H15C H 1.4347 1.2396 2.3530 0.059 Uiso 1 1 calc R . .
C16 C 1.4982(6) 1.1702(4) 2.5883(4) 0.0436(11) Uani 1 1 d . . .
H16A H 1.5565 1.1722 2.6760 0.065 Uiso 1 1 calc R . .
H16B H 1.5328 1.1211 2.5377 0.065 Uiso 1 1 calc R . .
H16C H 1.3992 1.1313 2.5693 0.065 Uiso 1 1 calc R . .
S2 S 1.8713(4) 1.1095(3) 2.7346(3) 0.1128(11) Uani 0.75 1 d P . .
O3 O 1.7609(4) 1.0289(5) 2.7178(4) 0.0528(12) Uani 0.75 1 d P . .
C17 C 1.9448(5) 1.0578(5) 2.6363(5) 0.0270(10) Uani 0.75 1 d P . .
H17A H 1.8721 1.0373 2.5513 0.041 Uiso 0.75 1 calc PR . .
H17B H 1.9806 0.9827 2.6608 0.041 Uiso 0.75 1 calc PR . .
H17C H 2.0233 1.1242 2.6412 0.041 Uiso 0.75 1 calc PR . .
C18 C 2.0048(6) 1.1381(7) 2.8653(6) 0.0479(15) Uani 0.75 1 d P . .
H18A H 1.9764 1.1687 2.9301 0.072 Uiso 0.75 1 calc PR . .
H18B H 2.0808 1.2023 2.8628 0.072 Uiso 0.75 1 calc PR . .
H18C H 2.0390 1.0609 2.8831 0.072 Uiso 0.75 1 calc PR . .
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'
Pd Pd -0.9988 1.0072 '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 Pd N4 177.81(9) . 2_778 ?
N1 Pd Cl1 89.84(8) . . ?
N4 Pd Cl1 90.99(8) 2_778 . ?
N1 Pd Cl2 89.09(8) . . ?
N4 Pd Cl2 90.17(8) 2_778 . ?
Cl1 Pd Cl2 177.29(3) . . ?
C10 O1 H0A 109.5 . . ?
C3 N1 C1 106.8(3) . . ?
C3 N1 Pd 124.1(2) . . ?
C1 N1 Pd 128.9(2) . . ?
C3 N2 C2 108.0(3) . . ?
C3 N2 C4 125.5(3) . . ?
C2 N2 C4 126.5(3) . . ?
C14 N3 C12 107.7(3) . . ?
C14 N3 C11 126.6(3) . . ?
C12 N3 C11 125.5(3) . . ?
C14 N4 C13 106.6(3) . . ?
C14 N4 Pd 127.6(2) . 2_778 ?
C13 N4 Pd 125.8(2) . 2_778 ?
C2 C1 N1 108.2(3) . . ?
C2 C1 H1B 125.9 . . ?
N1 C1 H1B 125.9 . . ?
C1 C2 N2 106.4(3) . . ?
C1 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
N1 C3 N2 110.5(3) . . ?
N1 C3 H3A 124.7 . . ?
N2 C3 H3A 124.7 . . ?
N2 C4 C5 112.6(2) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 119.8(3) . . ?
C6 C5 C4 120.4(3) . . ?
C10 C5 C4 119.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 Cl3 120.4(2) . . ?
C8 C7 Cl3 119.3(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 C11 118.2(3) . . ?
C10 C9 C11 122.3(3) . . ?
O1 C10 C9 123.7(3) . . ?
O1 C10 C5 116.4(3) . . ?
C9 C10 C5 119.8(3) . . ?
N3 C11 C9 111.4(2) . . ?
N3 C11 H11A 109.3 . . ?
C9 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C9 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 N3 106.5(3) . . ?
C13 C12 H12A 126.7 . . ?
N3 C12 H12A 126.7 . . ?
C12 C13 N4 108.9(3) . . ?
C12 C13 H13A 125.6 . . ?
N4 C13 H13A 125.6 . . ?
N4 C14 N3 110.3(3) . . ?
N4 C14 H14A 124.8 . . ?
N3 C14 H14A 124.8 . . ?
O2 S1 C15 105.65(18) . . ?
O2 S1 C16 106.40(18) . . ?
C15 S1 C16 99.9(2) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 S2 C18 119.8(4) . . ?
O3 S2 C17 108.9(4) . . ?
C18 S2 C17 101.5(3) . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
Pd N1 2.017(3) . ?
Pd N4 2.030(3) 2_778 ?
Pd Cl1 2.2965(8) . ?
Pd Cl2 2.2994(8) . ?
Cl3 C7 1.737(3) . ?
O1 C10 1.355(3) . ?
O1 H0A 0.8400 . ?
N1 C3 1.321(4) . ?
N1 C1 1.385(4) . ?
N2 C3 1.344(4) . ?
N2 C2 1.370(4) . ?
N2 C4 1.479(4) . ?
N3 C14 1.347(4) . ?
N3 C12 1.375(4) . ?
N3 C11 1.476(4) . ?
N4 C14 1.319(4) . ?
N4 C13 1.385(4) . ?
N4 Pd 2.030(3) 2_778 ?
C1 C2 1.370(5) . ?
C1 H1B 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.522(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.386(4) . ?
C5 C10 1.400(4) . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(4) . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(4) . ?
C9 C11 1.514(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.350(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
S1 O2 1.514(2) . ?
S1 C15 1.763(4) . ?
S1 C16 1.756(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S2 O3 1.265(5) . ?
S2 C18 1.599(7) . ?
S2 C17 1.735(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
