#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:18:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179571 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/36/4503615.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_4503615
loop_
_publ_author_name
'Kwon, Soon Sik'
'Cha, Moon Soon'
'Lee, Ji Eun'
'Lee, Shim Sung'
'Jung, Ok-Sang'
_publ_section_title
;
 Subtle Ligand Effects on the Formation and Behavior of Inorganic
 Guest−Organic Host Supramolecular System
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2073
_journal_paper_doi               10.1021/cg800140s
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C56 H44 N6 O26 Pd'
_chemical_formula_weight         1323.37
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                107.9110(10)
_cell_angle_beta                 103.2170(10)
_cell_angle_gamma                95.3120(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6227(5)
_cell_length_b                   12.3715(7)
_cell_length_c                   15.6036(9)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.61
_cell_volume                     1341.84(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11642
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_absorpt_process_details
;
Ratio of minimum to maximum apparent transmission:  0.894391
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_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)+(0.0269P)²+0.9627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                5637
_reflns_number_total             5750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800140s-file002.cif
_cod_data_source_block           Pd(dpa)2(H2tma)2(H3tma)2(H2O)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503615
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
Pd1 Pd 0.5000 1.0000 0.5000 0.01575(6) Uani 1 2 d S
O1 O 0.91447(19) 0.04276(11) 0.20089(8) 0.0263(3) Uani 1 1 d .
O2 O 0.8368(2) 0.01841(11) 0.04860(8) 0.0284(3) Uani 1 1 d .
H2 H 0.8436 -0.0507 0.0432 0.034 Uiso 1 1 calc R
O3 O 0.6874(2) 0.35735(12) -0.05452(9) 0.0336(3) Uani 1 1 d .
O4 O 0.7945(2) 0.52712(11) 0.06037(9) 0.0318(3) Uani 1 1 d .
H4 H 0.7829 0.5524 0.0156 0.038 Uiso 1 1 calc R
O5 O 0.7088(2) 0.53712(12) 0.36247(9) 0.0382(4) Uani 1 1 d .
H5 H 0.6975 0.5683 0.4165 0.046 Uiso 1 1 calc R
O6 O 0.80178(19) 0.40348(11) 0.42275(8) 0.0275(3) Uani 1 1 d .
O7 O 0.42762(19) 0.97674(12) -0.31113(9) 0.0275(3) Uani 1 1 d .
O8 O 0.5111(2) 1.03980(11) -0.15434(9) 0.0291(3) Uani 1 1 d .
H8 H 0.4580 1.0945 -0.1607 0.035 Uiso 1 1 calc R
O9 O 0.8127(2) 0.79635(11) 0.01750(8) 0.0264(3) Uani 1 1 d .
O10 O 0.7796(2) 0.61106(11) -0.06982(9) 0.0334(3) Uani 1 1 d .
O11 O 0.77873(19) 0.52508(11) -0.40522(8) 0.0269(3) Uani 1 1 d .
H11 H 0.7870 0.4895 -0.4591 0.032 Uiso 1 1 calc R
O12 O 0.6487(2) 0.63858(12) -0.47830(9) 0.0315(3) Uani 1 1 d .
O13W O 0.6486(2) -0.21520(12) 0.15916(9) 0.0307(3) Uani 1 1 d .
H13A H 0.7105 -0.2205 0.1232 0.037 Uiso 1 1 d R
H13B H 0.5566 -0.2714 0.1305 0.037 Uiso 1 1 d R
N1 N 0.3375(2) 0.86405(12) 0.39306(10) 0.0199(3) Uani 1 1 d .
N2 N 0.1585(2) 0.98849(14) 0.34172(10) 0.0239(3) Uani 1 1 d .
H2A H 0.1267 1.0119 0.2934 0.029 Uiso 1 1 calc R
N3 N 0.27184(19) 1.06996(12) 0.50639(10) 0.0194(3) Uani 1 1 d .
C1 C 0.3715(3) 0.75482(15) 0.38030(13) 0.0259(4) Uani 1 1 d .
H1A H 0.4514 0.7401 0.4303 0.031 Uiso 1 1 calc R
C2 C 0.2950(3) 0.66581(17) 0.29830(15) 0.0339(4) Uani 1 1 d .
H2B H 0.3208 0.5904 0.2915 0.041 Uiso 1 1 calc R
C3 C 0.1784(3) 0.68739(18) 0.22472(14) 0.0345(5) Uani 1 1 d .
H3A H 0.1287 0.6277 0.1660 0.041 Uiso 1 1 calc R
C4 C 0.1363(3) 0.79552(18) 0.23797(13) 0.0298(4) Uani 1 1 d .
H4A H 0.0555 0.8113 0.1889 0.036 Uiso 1 1 calc R
C5 C 0.2141(2) 0.88272(16) 0.32502(12) 0.0217(3) Uani 1 1 d .
C6 C 0.1478(2) 1.06129(15) 0.42698(12) 0.0209(3) Uani 1 1 d .
C7 C 0.0058(3) 1.12532(17) 0.42833(14) 0.0282(4) Uani 1 1 d .
H7A H -0.0810 1.1185 0.3717 0.034 Uiso 1 1 calc R
C8 C -0.0069(3) 1.19789(17) 0.51197(15) 0.0305(4) Uani 1 1 d .
H8A H -0.0984 1.2451 0.5135 0.037 Uiso 1 1 calc R
C9 C 0.1156(3) 1.20204(16) 0.59508(14) 0.0272(4) Uani 1 1 d .
H9A H 0.1062 1.2498 0.6539 0.033 Uiso 1 1 calc R
C10 C 0.2498(2) 1.13563(15) 0.58975(13) 0.0231(3) Uani 1 1 d .
H10A H 0.3300 1.1354 0.6461 0.028 Uiso 1 1 calc R
C11 C 0.8237(2) 0.19897(14) 0.15338(11) 0.0180(3) Uani 1 1 d .
C12 C 0.7919(2) 0.24715(14) 0.08232(11) 0.0191(3) Uani 1 1 d .
H12A H 0.7878 0.2021 0.0202 0.023 Uiso 1 1 calc R
C13 C 0.7661(2) 0.36156(14) 0.10300(11) 0.0202(3) Uani 1 1 d .
C14 C 0.7605(2) 0.42569(14) 0.19253(12) 0.0214(3) Uani 1 1 d .
H14A H 0.7411 0.5032 0.2062 0.026 Uiso 1 1 calc R
C15 C 0.7836(2) 0.37530(14) 0.26225(11) 0.0189(3) Uani 1 1 d .
C16 C 0.8193(2) 0.26388(14) 0.24322(11) 0.0183(3) Uani 1 1 d .
H16A H 0.8409 0.2314 0.2917 0.022 Uiso 1 1 calc R
C17 C 0.7668(2) 0.44030(14) 0.35697(12) 0.0214(3) Uani 1 1 d .
C18 C 0.8632(2) 0.07907(14) 0.13688(11) 0.0191(3) Uani 1 1 d .
C19 C 0.7446(3) 0.41511(15) 0.02779(12) 0.0227(3) Uani 1 1 d .
C20 C 0.5874(2) 0.86328(14) -0.23310(11) 0.0173(3) Uani 1 1 d .
C21 C 0.6460(2) 0.84112(14) -0.14971(11) 0.0177(3) Uani 1 1 d .
H21A H 0.6347 0.8934 -0.0930 0.021 Uiso 1 1 calc R
C22 C 0.7211(2) 0.74281(14) -0.14921(11) 0.0173(3) Uani 1 1 d .
C23 C 0.7407(2) 0.66759(14) -0.23244(11) 0.0177(3) Uani 1 1 d .
H23A H 0.7927 0.6007 -0.2325 0.021 Uiso 1 1 calc R
C24 C 0.6840(2) 0.69077(14) -0.31566(11) 0.0175(3) Uani 1 1 d .
C25 C 0.6057(2) 0.78782(14) -0.31596(11) 0.0181(3) Uani 1 1 d .
H25A H 0.5647 0.8025 -0.3729 0.022 Uiso 1 1 calc R
C26 C 0.5007(2) 0.96558(15) -0.23745(12) 0.0197(3) Uani 1 1 d .
C27 C 0.7762(2) 0.71495(14) -0.05980(11) 0.0202(3) Uani 1 1 d .
C28 C 0.7034(2) 0.61501(14) -0.40648(11) 0.0196(3) 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'
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
N3 Pd1 N3 180.000(1) . 2_676
N3 Pd1 N1 93.10(6) . 2_676
N3 Pd1 N1 86.90(6) 2_676 2_676
N3 Pd1 N1 86.90(6) . .
N3 Pd1 N1 93.10(6) 2_676 .
N1 Pd1 N1 180.00(7) 2_676 .
C5 N1 C1 118.60(15) . .
C5 N1 Pd1 119.55(12) . .
C1 N1 Pd1 120.90(12) . .
C5 N2 C6 126.34(14) . .
C6 N3 C10 118.90(15) . .
C6 N3 Pd1 119.76(12) . .
C10 N3 Pd1 121.03(12) . .
N1 C1 C2 122.37(18) . .
C1 C2 C3 118.90(19) . .
C4 C3 C2 119.36(18) . .
C3 C4 C5 119.14(18) . .
N1 C5 N2 119.42(15) . .
N1 C5 C4 121.25(17) . .
N2 C5 C4 119.31(16) . .
N3 C6 N2 120.34(15) . .
N3 C6 C7 121.11(17) . .
N2 C6 C7 118.55(16) . .
C8 C7 C6 119.42(17) . .
C7 C8 C9 119.52(17) . .
C10 C9 C8 118.52(18) . .
N3 C10 C9 122.20(17) . .
C16 C11 C12 119.56(15) . .
C16 C11 C18 118.14(14) . .
C12 C11 C18 122.31(14) . .
C13 C12 C11 119.76(15) . .
C14 C13 C12 120.38(15) . .
C14 C13 C19 120.17(15) . .
C12 C13 C19 119.45(15) . .
C13 C14 C15 119.56(15) . .
C16 C15 C14 120.12(15) . .
C16 C15 C17 119.60(15) . .
C14 C15 C17 120.27(15) . .
C15 C16 C11 120.45(15) . .
O6 C17 O5 123.81(16) . .
O6 C17 C15 122.42(15) . .
O5 C17 C15 113.75(15) . .
O1 C18 O2 123.95(16) . .
O1 C18 C11 122.07(15) . .
O2 C18 C11 113.98(14) . .
O3 C19 O4 124.91(16) . .
O3 C19 C13 121.80(16) . .
O4 C19 C13 113.28(14) . .
C25 C20 C21 119.97(15) . .
C25 C20 C26 117.86(14) . .
C21 C20 C26 122.16(15) . .
C22 C21 C20 120.33(15) . .
C21 C22 C23 119.60(15) . .
C21 C22 C27 120.64(14) . .
C23 C22 C27 119.73(14) . .
C22 C23 C24 119.94(15) . .
C25 C24 C23 120.12(15) . .
C25 C24 C28 117.23(14) . .
C23 C24 C28 122.65(15) . .
C20 C25 C24 120.02(15) . .
O7 C26 O8 124.54(16) . .
O7 C26 C20 122.12(15) . .
O8 C26 C20 113.34(14) . .
O10 C27 O9 125.53(15) . .
O10 C27 C22 115.94(14) . .
O9 C27 C22 118.52(14) . .
O12 C28 O11 123.22(15) . .
O12 C28 C24 120.06(15) . .
O11 C28 C24 116.72(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.0221(14) .
Pd1 N3 2.0221(14) 2_676
Pd1 N1 2.0225(14) 2_676
Pd1 N1 2.0225(14) .
O1 C18 1.217(2) .
O2 C18 1.308(2) .
O3 C19 1.213(2) .
O4 C19 1.305(2) .
O5 C17 1.300(2) .
O6 C17 1.232(2) .
O7 C26 1.212(2) .
O8 C26 1.318(2) .
O9 C27 1.262(2) .
O10 C27 1.250(2) .
O11 C28 1.302(2) .
O12 C28 1.235(2) .
N1 C5 1.342(2) .
N1 C1 1.362(2) .
N2 C5 1.380(2) .
N2 C6 1.383(2) .
N3 C6 1.343(2) .
N3 C10 1.362(2) .
C1 C2 1.365(3) .
C2 C3 1.395(3) .
C3 C4 1.369(3) .
C4 C5 1.404(3) .
C6 C7 1.400(2) .
C7 C8 1.368(3) .
C8 C9 1.398(3) .
C9 C10 1.371(3) .
C11 C16 1.395(2) .
C11 C12 1.398(2) .
C11 C18 1.497(2) .
C12 C13 1.395(2) .
C13 C14 1.391(2) .
C13 C19 1.501(2) .
C14 C15 1.398(2) .
C15 C16 1.384(2) .
C15 C17 1.491(2) .
C20 C25 1.388(2) .
C20 C21 1.394(2) .
C20 C26 1.493(2) .
C21 C22 1.393(2) .
C22 C23 1.395(2) .
C22 C27 1.515(2) .
C23 C24 1.397(2) .
C24 C25 1.390(2) .
C24 C28 1.487(2) .
