#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:26:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038976.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_7038976
loop_
_publ_author_name
'Preston, Dan'
'McNeill, Samantha M.'
'Lewis, James E. M.'
'Giles, Gregory I.'
'Crowley, James D.'
_publ_section_title
;
 Enhanced kinetic stability of [Pd2L4](4+) cages through ligand
 substitution.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8050
_journal_page_last               8060
_journal_paper_doi               10.1039/c6dt00133e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C80 H52 N16 O4 Pd2'
_chemical_formula_weight         1514.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3213(11)
_cell_length_b                   11.3213(11)
_cell_length_c                   34.953(4)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    100.(1)
_cell_measurement_theta_max      70.2570
_cell_measurement_theta_min      4.0740
_cell_volume                     4480.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1650
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34358
_diffrn_reflns_theta_full        73.70
_diffrn_reflns_theta_max         73.70
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56661
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.2028
_exptl_crystal_size_mid          0.1121
_exptl_crystal_size_min          0.0485
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.2259
_refine_ls_R_factor_gt           0.1445
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4099
_refine_ls_wR_factor_ref         0.4487
_reflns_number_gt                1770
_reflns_number_total             4572
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6dt00133e2.cif
_cod_data_source_block           dp549
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038976.cif.
;
_cod_database_code               7038976
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -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
N2 N 0.3822(8) 0.3677(7) 0.3375(3) 0.085(3) Uani 1 1 d GU . .
C1 C 0.2894(10) 0.3527(11) 0.3120(3) 0.142(7) Uani 1 1 d GU . .
C2 C 0.2110(10) 0.2593(13) 0.3166(4) 0.150(7) Uani 1 1 d GU . .
H2 H 0.1475 0.2491 0.2992 0.180 Uiso 1 1 calc R . .
C3 C 0.2254(10) 0.1809(10) 0.3469(4) 0.141(7) Uani 1 1 d GU . .
H3 H 0.1719 0.1171 0.3501 0.169 Uiso 1 1 calc R . .
C4 C 0.3183(11) 0.1959(9) 0.3724(4) 0.119(5) Uani 1 1 d GU . .
C5 C 0.3967(8) 0.2892(8) 0.3678(3) 0.099(5) Uani 1 1 d GU . .
H5 H 0.4601 0.2995 0.3853 0.118 Uiso 1 1 calc R . .
C6 C 0.3380(16) 0.117(2) 0.4043(6) 0.119(6) Uani 1 1 d . . .
C7 C 0.3474(14) 0.0440(15) 0.4344(7) 0.108(6) Uani 1 1 d . . .
C8 C 0.3460(9) -0.0034(9) 0.4708(6) 0.087(5) Uani 1 1 d . . .
C9 C 0.3457(9) -0.1336(11) 0.4685(6) 0.094(5) Uani 1 1 d . . .
H9 H 0.3468 -0.1708 0.4441 0.113 Uiso 1 1 calc R . .
C10 C 0.3438(12) -0.2000(16) 0.5000 0.090(7) Uani 1 2 d S . .
C11 C 0.3399(12) -0.3306(11) 0.5000 0.060(4) Uani 1 2 d SDU . .
H11A H 0.3100 -0.3577 0.4749 0.072 Uiso 0.50 1 calc PR B .
H11B H 0.4214 -0.3610 0.5029 0.072 Uiso 0.50 1 calc PR . .
N5 N 0.1440(11) 0.1090(12) 0.1647(4) 0.155(7) Uani 1 1 d GU . .
C12 C 0.1561(13) 0.2048(14) 0.1892(4) 0.169(9) Uani 1 1 d GU . .
C13 C 0.2490(15) 0.2837(12) 0.1843(5) 0.184(10) Uani 1 1 d GU . .
H13 H 0.2573 0.3492 0.2011 0.220 Uiso 1 1 calc R . .
C14 C 0.3297(13) 0.2668(13) 0.1548(5) 0.167(9) Uani 1 1 d GU . .
H14 H 0.3932 0.3207 0.1515 0.200 Uiso 1 1 calc R . .
C15 C 0.3176(12) 0.1709(14) 0.1303(4) 0.139(7) Uani 1 1 d GU . .
C16 C 0.2247(12) 0.0920(11) 0.1352(4) 0.122(6) Uani 1 1 d GU . .
H16 H 0.2165 0.0265 0.1184 0.146 Uiso 1 1 calc R . .
C17 C 0.3822(17) 0.1641(15) 0.0927(9) 0.141(9) Uani 1 1 d . . .
C18 C 0.4430(13) 0.1570(14) 0.0682(6) 0.096(5) Uani 1 1 d . . .
C19 C 0.516(4) 0.1514(17) 0.0359(7) 0.184(16) Uani 1 1 d . . .
C20 C 0.6306(10) 0.1559(11) 0.0359(6) 0.086(5) Uani 1 1 d . . .
H20 H 0.6710 0.1608 0.0596 0.103 Uiso 1 1 calc R . .
C21 C 0.7009(14) 0.1537(12) 0.0000 0.103(9) Uani 1 2 d SD . .
C22 C 0.849(5) 0.139(5) 0.0000 0.31(4) Uani 1 2 d SDU . .
H22A H 0.8731 0.0571 0.0061 0.369 Uiso 0.50 1 calc PR A .
H22B H 0.8836 0.1624 -0.0249 0.369 Uiso 0.50 1 calc PR . .
N1 N 0.277(2) 0.423(2) 0.2849(10) 0.116(10) Uani 0.50 1 d P . .
H1A H 0.3268 0.4816 0.2819 0.139 Uiso 0.50 1 calc PR . .
H1B H 0.2182 0.4134 0.2687 0.139 Uiso 0.50 1 calc PR . .
N3 N 0.3486(14) 0.0503(13) 0.5000 0.082(5) Uani 1 2 d S . .
N4 N 0.065(4) 0.222(2) 0.2179(8) 0.134(12) Uani 0.50 1 d P . .
H4A H 0.0047 0.1725 0.2192 0.160 Uiso 0.50 1 calc PR . .
H4B H 0.0692 0.2815 0.2340 0.160 Uiso 0.50 1 calc PR . .
N6 N 0.4478(11) 0.1513(14) 0.0000 0.102(6) Uani 1 2 d S . .
O90 O 0.880(3) 0.217(3) 0.0288(10) 0.159(11) Uani 0.50 1 d PU A -1
H90 H 0.9271 0.2675 0.0201 0.238 Uiso 0.50 1 calc PRD A -1
O91 O 0.2789(19) -0.373(2) 0.5249(7) 0.111(6) Uani 0.50 1 d PDU B -1
H91 H 0.2074 -0.3602 0.5199 0.167 Uiso 0.50 1 calc PRD B -1
Pd1 Pd 0.5000 0.5000 0.33503(8) 0.0891(8) Uani 1 4 d S . .
Pd2 Pd 0.0000 0.0000 0.16605(7) 0.1019(9) Uani 1 4 d S . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C1 N2 C5 120.0 . .
C1 N2 Pd1 124.4(6) . .
C5 N2 Pd1 115.6(6) . .
N1 C1 N2 119.9(14) . .
N1 C1 C2 120.1(14) . .
N2 C1 C2 120.0 . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C6 122.4(10) . .
C5 C4 C6 117.6(10) . .
C4 C5 N2 120.0 . .
C7 C6 C4 175.6(18) . .
C6 C7 C8 164.0(18) . .
N3 C8 C7 126.3(11) . .
N3 C8 C9 123.8(19) . .
C7 C8 C9 109.8(18) . .
C10 C9 C8 121.2(18) . .
C9 C10 C9 111.3(18) . 7_556
C9 C10 C11 124.3(9) . .
C9 C10 C11 124.3(9) 7_556 .
O91 C11 O91 92(3) 7_556 .
O91 C11 C10 114.4(14) 7_556 .
O91 C11 C10 114.4(14) . .
C12 N5 C16 120.0 . .
C12 N5 Pd2 122.3(7) . .
C16 N5 Pd2 117.3(7) . .
N5 C12 C13 120.0 . .
N5 C12 N4 117.3(16) . .
C13 C12 N4 122.6(16) . .
C14 C13 C12 120.0 . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 C17 116.3(11) . .
C14 C15 C17 122.0(11) . .
C15 C16 N5 120.0 . .
C18 C17 C15 170(3) . .
C17 C18 C19 177(2) . .
C20 C19 C18 126.2(19) . .
C20 C19 N6 122(3) . .
C18 C19 N6 112(3) . .
C19 C20 C21 122.3(19) . .
C20 C21 C20 115.2(14) . 7
C20 C21 C22 122.3(7) . .
C20 C21 C22 122.3(7) 7 .
O90 C22 O90 93(4) . 7
O90 C22 C21 101(4) . .
O90 C22 C21 101(4) 7 .
C8 N3 C8 118.4(19) 7_556 .
C19 N6 C19 116(3) . 7
N2 Pd1 N2 175.0(7) 3_665 .
N2 Pd1 N2 89.9 3_665 4_565
N2 Pd1 N2 89.9 . 4_565
N2 Pd1 N2 89.9 3_665 2_655
N2 Pd1 N2 89.9 . 2_655
N2 Pd1 N2 175.0(7) 4_565 2_655
N5 Pd2 N5 177.3(7) 3 .
N5 Pd2 N5 90.0 3 4
N5 Pd2 N5 90.0 . 4
N5 Pd2 N5 90.0 3 2
N5 Pd2 N5 90.0 . 2
N5 Pd2 N5 177.3(7) 4 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C1 1.3900 .
N2 C5 1.3900 .
N2 Pd1 2.008(7) .
C1 N1 1.24(3) .
C1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C6 1.45(3) .
C6 C7 1.34(3) .
C7 C8 1.38(3) .
C8 N3 1.189(18) .
C8 C9 1.477(16) .
C9 C10 1.333(19) .
C10 C9 1.333(19) 7_556
C10 C11 1.48(2) .
C11 O91 1.21(2) 7_556
C11 O91 1.21(2) .
N5 C12 1.3900 .
N5 C16 1.3900 .
N5 Pd2 2.045(9) .
C12 C13 1.3900 .
C12 N4 1.46(4) .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C17 1.51(3) .
C17 C18 1.10(3) .
C18 C19 1.40(4) .
C19 C20 1.29(4) .
C19 N6 1.48(2) .
C20 C21 1.485(19) .
C21 C20 1.485(19) 7
C21 C22 1.68(6) .
C22 O90 1.38(3) .
C22 O90 1.38(3) 7
N3 C8 1.189(18) 7_556
N6 C19 1.48(2) 7
Pd1 N2 2.008(8) 3_665
Pd1 N2 2.008(7) 4_565
Pd1 N2 2.008(7) 2_655
Pd2 N5 2.045(9) 3
Pd2 N5 2.045(9) 4
Pd2 N5 2.045(9) 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.077 18 10 'One water (H2O) molecule '
2 0.000 0.500 0.253 127 43 'One tetrafluoroborate (BF4) anion '
3 0.000 0.000 0.500 246 110
'Two tetrafluoroborate (2 x BF4) anions and one acetonitrile (CH3CN) molecule '
4 0.000 0.500 0.747 127 43 'One tetrafluoroborate (BF4) anion '
5 0.000 0.000 0.923 18 10 ' One water (H2O) molecule'
6 0.500 0.000 0.253 127 43 'One tetrafluoroborate (BF4) anion '
7 0.500 0.000 0.747 127 43 'One tetrafluoroborate (BF4) anion '
8 0.500 0.500 0.000 249 136
'Two tetrafluoroborate (2 x BF4) anions, two acetonitrile (2 x CH3CN) molecules and one water (H2O) molecule '
9 0.500 0.500 0.432 23 11 'One water (H2O) molecule '
10 0.500 0.500 0.568 23 11 ' One water (H2O) molecule'
