#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060091.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_4060091
loop_
_publ_author_name
'Li-Cheng Song'
'Guo-Xia Jin'
'Wen-Xiong Zhang'
'Qing-Mei Hu'
_publ_section_title
;
Cationic M(II)/Co(0) (M = Pd, Pt) Metallomacrocycles Containing 
Tetrahedral Co~2~C~24 Cluster Cores Formed by Self-Assembly of 
Cluster-Bridged Bipyridine (4-C₅H₄NCO₂CH₂)₂C₂Co₂(CO)₆
and Diarsine-Chelated Complex [Pd(dpab)(H₂O)(OTf)][OTf]
or [Pt(dpab)(H₂O)₂][OTf]₂
;
_journal_name_full               Organometallics
_journal_page_first              700
_journal_page_last               706
_journal_paper_doi               10.1021/om049175y
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C104 H97 As4 Co4 F12 N4 O40.5 Pt2 S4'
_chemical_formula_weight         3332.68
_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
_cell_angle_alpha                92.019(12)
_cell_angle_beta                 101.885(11)
_cell_angle_gamma                104.029(11)
_cell_formula_units_Z            1
_cell_length_a                   13.667(9)
_cell_length_b                   17.272(11)
_cell_length_c                   18.060(12)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.23
_cell_volume                     4031(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23261
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.655568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1641
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         16267
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0689
_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)+(0.1252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                8815
_reflns_number_total             16267
_reflns_threshold_expression     >2sigma(I)
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C104 H97 As4 Co4 F12 N4 O40.50 Pt2 S4'
_cod_database_code               4060091
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
Pt1 Pt 0.68574(4) 0.66427(2) 0.75537(3) 0.04696(17) Uani 1 1 d . . .
Co1 Co 0.41160(13) 0.84374(10) 1.06259(12) 0.0692(5) Uani 1 1 d . . .
Co2 Co 0.27064(14) 0.85072(9) 0.95643(11) 0.0632(5) Uani 1 1 d . . .
As1 As 0.79725(11) 0.70277(7) 0.67077(7) 0.0608(4) Uani 1 1 d . . .
As2 As 0.62092(9) 0.52950(6) 0.70162(6) 0.0471(3) Uani 1 1 d . . .
N1 N 0.5844(5) 0.6381(5) 0.8320(4) 0.0362(19) Uani 1 1 d . . .
N2 N 0.2669(6) 1.2159(5) 1.1937(4) 0.0346(19) Uani 1 1 d . . .
O1 O 0.4849(9) 1.0127(7) 1.1213(9) 0.129(5) Uani 1 1 d . . .
O2 O 0.5514(9) 0.8148(7) 0.9672(9) 0.131(5) Uani 1 1 d . . .
O3 O 0.4830(14) 0.7644(10) 1.1948(10) 0.167(7) Uani 1 1 d . . .
O4 O 0.3087(11) 1.0262(6) 0.9667(9) 0.141(6) Uani 1 1 d . . .
O5 O 0.3459(12) 0.8034(8) 0.8257(8) 0.131(5) Uani 1 1 d . . .
O6 O 0.0469(10) 0.8111(8) 0.8947(8) 0.120(4) Uani 1 1 d . . .
O7 O 0.4147(8) 0.6091(7) 1.0489(6) 0.085(3) Uani 1 1 d . . .
O8 O 0.3082(6) 0.6517(4) 0.9570(4) 0.0515(19) Uani 1 1 d . . .
O9 O 0.1027(8) 0.9516(6) 1.0481(7) 0.098(4) Uani 1 1 d . . .
O10 O 0.2315(7) 0.9303(4) 1.1364(5) 0.061(2) Uani 1 1 d . . .
C1 C 0.4595(11) 0.9504(9) 1.1002(11) 0.092(5) Uani 1 1 d . . .
C2 C 0.5002(12) 0.8269(9) 1.0056(12) 0.097(6) Uani 1 1 d . . .
C3 C 0.4562(14) 0.7946(12) 1.1453(13) 0.105(6) Uani 1 1 d . . .
C4 C 0.2937(12) 0.9583(9) 0.9605(10) 0.085(4) Uani 1 1 d . . .
C5 C 0.3167(14) 0.8229(8) 0.8746(10) 0.086(5) Uani 1 1 d . . .
C6 C 0.1323(13) 0.8265(9) 0.9175(9) 0.073(4) Uani 1 1 d . . .
C7 C 0.6161(9) 0.6198(7) 0.8994(6) 0.052(3) Uani 1 1 d . . .
H7 H 0.6823 0.6126 0.9149 0.062 Uiso 1 1 calc R . .
C8 C 0.5502(9) 0.6112(7) 0.9476(7) 0.055(3) Uani 1 1 d . . .
H8 H 0.5716 0.5967 0.9962 0.066 Uiso 1 1 calc R . .
C9 C 0.4545(9) 0.6234(6) 0.9264(6) 0.047(3) Uani 1 1 d . . .
C10 C 0.4238(9) 0.6419(7) 0.8533(7) 0.054(3) Uani 1 1 d . . .
H10 H 0.3577 0.6486 0.8360 0.064 Uiso 1 1 calc R . .
C11 C 0.4904(9) 0.6503(7) 0.8067(7) 0.055(3) Uani 1 1 d . . .
H11 H 0.4714 0.6644 0.7576 0.066 Uiso 1 1 calc R . .
C12 C 0.3904(10) 0.6248(7) 0.9851(8) 0.059(3) Uani 1 1 d . . .
C13 C 0.2516(9) 0.6754(6) 1.0102(7) 0.054(3) Uani 1 1 d . . .
H13A H 0.2696 0.6535 1.0583 0.064 Uiso 1 1 calc R . .
H13B H 0.1777 0.6551 0.9901 0.064 Uiso 1 1 calc R . .
C14 C 0.2792(8) 0.7641(6) 1.0212(7) 0.052(3) Uani 1 1 d . . .
C15 C 0.2635(9) 0.8258(6) 1.0596(7) 0.054(3) Uani 1 1 d . . .
C16 C 0.2046(10) 0.8454(6) 1.1131(8) 0.068(4) Uani 1 1 d . . .
H16A H 0.1314 0.8279 1.0897 0.082 Uiso 1 1 calc R . .
H16B H 0.2173 0.8163 1.1576 0.082 Uiso 1 1 calc R . .
C17 C 0.1746(10) 0.9751(7) 1.0998(8) 0.060(3) Uani 1 1 d . . .
C18 C 0.3226(10) 1.1666(7) 1.2239(7) 0.068(4) Uani 1 1 d . . .
H18 H 0.3786 1.1847 1.2648 0.081 Uiso 1 1 calc R . .
C19 C 0.2955(10) 1.0879(7) 1.1930(8) 0.066(4) Uani 1 1 d . . .
H19 H 0.3335 1.0528 1.2136 0.080 Uiso 1 1 calc R . .
C20 C 0.2125(9) 1.0605(7) 1.1319(7) 0.056(3) Uani 1 1 d . . .
C21 C 0.1606(10) 1.1155(7) 1.1009(7) 0.060(3) Uani 1 1 d . . .
H21 H 0.1059 1.1002 1.0587 0.073 Uiso 1 1 calc R . .
C22 C 0.1918(9) 1.1943(7) 1.1340(6) 0.052(3) Uani 1 1 d . . .
H22 H 0.1583 1.2319 1.1130 0.062 Uiso 1 1 calc R . .
C23 C 0.9269(12) 0.6755(9) 0.7000(10) 0.084(5) Uani 1 1 d . . .
C24 C 0.9926(17) 0.6864(14) 0.6476(13) 0.135(8) Uani 1 1 d . . .
H24 H 0.9738 0.7074 0.6017 0.162 Uiso 1 1 calc R . .
C25 C 1.086(2) 0.6648(19) 0.667(2) 0.175(13) Uani 1 1 d . . .
H25 H 1.1257 0.6655 0.6307 0.210 Uiso 1 1 calc R . .
C26 C 1.118(2) 0.6431(19) 0.736(2) 0.172(13) Uani 1 1 d . . .
H26 H 1.1850 0.6365 0.7506 0.207 Uiso 1 1 calc R . .
C27 C 1.0459(19) 0.6296(13) 0.7889(14) 0.134(8) Uani 1 1 d . . .
H27 H 1.0638 0.6091 0.8352 0.161 Uiso 1 1 calc R . .
C28 C 0.9540(12) 0.6481(9) 0.7679(10) 0.081(4) Uani 1 1 d . . .
H28 H 0.9091 0.6418 0.8009 0.097 Uiso 1 1 calc R . .
C29 C 0.8344(11) 0.8169(5) 0.6699(7) 0.092(5) Uani 1 1 d G . .
C30 C 0.9254(11) 0.8634(9) 0.7163(8) 0.126(7) Uani 1 1 d G . .
H30 H 0.9701 0.8389 0.7473 0.151 Uiso 1 1 calc R . .
C31 C 0.9497(13) 0.9463(8) 0.7163(10) 0.183(13) Uani 1 1 d G . .
H31 H 1.0106 0.9774 0.7474 0.220 Uiso 1 1 calc R . .
C32 C 0.8830(18) 0.9828(5) 0.6700(12) 0.229(19) Uani 1 1 d G . .
H32 H 0.8992 1.0383 0.6700 0.275 Uiso 1 1 calc R . .
C33 C 0.7920(16) 0.9364(9) 0.6236(10) 0.25(2) Uani 1 1 d G . .
H33 H 0.7473 0.9608 0.5925 0.294 Uiso 1 1 calc R . .
C34 C 0.7677(11) 0.8535(9) 0.6235(8) 0.150(9) Uani 1 1 d G . .
H34 H 0.7068 0.8224 0.5925 0.180 Uiso 1 1 calc R . .
C35 C 0.7374(15) 0.6687(9) 0.5656(8) 0.097(5) Uani 1 1 d . . .
H35A H 0.6643 0.6663 0.5569 0.117 Uiso 1 1 calc R . .
H35B H 0.7678 0.7099 0.5360 0.117 Uiso 1 1 calc R . .
C36 C 0.7478(15) 0.5890(12) 0.5340(10) 0.123(7) Uani 1 1 d . . .
H36A H 0.7116 0.5795 0.4810 0.147 Uiso 1 1 calc R . .
H36B H 0.8204 0.5936 0.5356 0.147 Uiso 1 1 calc R . .
C37 C 0.7086(13) 0.5189(10) 0.5730(9) 0.088(5) Uani 1 1 d . . .
H37A H 0.7592 0.5199 0.6196 0.106 Uiso 1 1 calc R . .
H37B H 0.7052 0.4714 0.5413 0.106 Uiso 1 1 calc R . .
C38 C 0.6049(10) 0.5094(8) 0.5929(7) 0.063(3) Uani 1 1 d . . .
H38A H 0.5624 0.4555 0.5762 0.076 Uiso 1 1 calc R . .
H38B H 0.5700 0.5467 0.5668 0.076 Uiso 1 1 calc R . .
C39 C 0.7007(9) 0.4582(6) 0.7449(7) 0.050(3) Uani 1 1 d . . .
C40 C 0.6871(11) 0.3820(7) 0.7080(9) 0.079(4) Uani 1 1 d . . .
H40 H 0.6372 0.3647 0.6632 0.094 Uiso 1 1 calc R . .
C41 C 0.7476(13) 0.3337(8) 0.7383(11) 0.093(5) Uani 1 1 d . . .
H41 H 0.7375 0.2826 0.7151 0.112 Uiso 1 1 calc R . .
C42 C 0.8222(12) 0.3601(9) 0.8019(10) 0.081(4) Uani 1 1 d . . .
H42 H 0.8654 0.3276 0.8203 0.098 Uiso 1 1 calc R . .
C43 C 0.8362(10) 0.4325(8) 0.8400(9) 0.073(4) Uani 1 1 d . . .
H43 H 0.8851 0.4478 0.8855 0.087 Uiso 1 1 calc R . .
C44 C 0.7765(9) 0.4836(7) 0.8102(7) 0.058(3) Uani 1 1 d . . .
H44 H 0.7878 0.5346 0.8341 0.069 Uiso 1 1 calc R . .
C45 C 0.4863(9) 0.4838(7) 0.7187(7) 0.054(3) Uani 1 1 d . . .
C46 C 0.4761(11) 0.4429(8) 0.7814(8) 0.069(4) Uani 1 1 d . . .
H46 H 0.5334 0.4340 0.8143 0.082 Uiso 1 1 calc R . .
C47 C 0.3770(15) 0.4151(11) 0.7945(10) 0.100(5) Uani 1 1 d . . .
H47 H 0.3702 0.3862 0.8364 0.120 Uiso 1 1 calc R . .
C48 C 0.2907(14) 0.4270(12) 0.7506(11) 0.103(6) Uani 1 1 d . . .
H48 H 0.2260 0.4072 0.7613 0.124 Uiso 1 1 calc R . .
C49 C 0.3031(12) 0.4699(12) 0.6891(11) 0.104(6) Uani 1 1 d . . .
H49 H 0.2453 0.4802 0.6579 0.124 Uiso 1 1 calc R . .
C50 C 0.3997(11) 0.4985(9) 0.6722(8) 0.076(4) Uani 1 1 d . . .
H50 H 0.4061 0.5272 0.6300 0.091 Uiso 1 1 calc R . .
S1 S 0.0702(3) 0.3486(2) 0.9935(2) 0.0799(11) Uani 1 1 d D . .
C51 C 0.1383(6) 0.4225(5) 0.9388(5) 0.098(5) Uani 1 1 d D A .
O11 O -0.0016(13) 0.3917(11) 1.0185(11) 0.124(9) Uani 0.531(15) 1 d PDU A 1
O12 O 0.1415(9) 0.3415(9) 1.0590(6) 0.059(5) Uani 0.531(15) 1 d PDU A 1
O13 O 0.0102(14) 0.2828(8) 0.9454(9) 0.112(8) Uani 0.531(15) 1 d PDU A 1
F1 F 0.1072(18) 0.4904(7) 0.9479(13) 0.150(9) Uani 0.531(15) 1 d PDU A 1
F2 F 0.2383(8) 0.4363(13) 0.9606(12) 0.152(10) Uani 0.531(15) 1 d PDU A 1
F3 F 0.1031(15) 0.3955(12) 0.8644(5) 0.132(8) Uani 0.531(15) 1 d PDU A 1
O11' O -0.0345(7) 0.3290(13) 0.9641(11) 0.098(8) Uani 0.469(15) 1 d PDU A 2
O12' O 0.1091(16) 0.3729(12) 1.0706(5) 0.104(9) Uani 0.469(15) 1 d PDU A 2
O13' O 0.1071(19) 0.2767(8) 0.9808(14) 0.163(14) Uani 0.469(15) 1 d PDU A 2
F1' F 0.1912(15) 0.4877(7) 0.9876(9) 0.107(7) Uani 0.469(15) 1 d PDU A 2
F2' F 0.2133(12) 0.3915(11) 0.9194(11) 0.098(7) Uani 0.469(15) 1 d PDU A 2
F3' F 0.0783(13) 0.4393(13) 0.8799(9) 0.121(9) Uani 0.469(15) 1 d PDU A 2
S2 S 0.4567(7) 0.7179(5) 0.5653(4) 0.096(3) Uani 0.601(9) 1 d PD B 1
O14 O 0.5173(15) 0.6877(16) 0.6250(12) 0.190 Uiso 0.601(9) 1 d PD B 1
O15 O 0.4414(18) 0.6720(15) 0.4970(10) 0.216 Uiso 0.601(9) 1 d PD B 1
O16 O 0.5132(17) 0.7978(10) 0.5600(17) 0.247 Uiso 0.601(9) 1 d PD B 1
C52 C 0.3355(10) 0.7207(10) 0.5883(10) 0.241 Uiso 0.601(9) 1 d PD B 1
F4 F 0.2947(15) 0.7738(15) 0.5483(14) 0.223 Uiso 0.601(9) 1 d PD B 1
F5 F 0.2703(13) 0.6470(13) 0.5730(18) 0.271 Uiso 0.601(9) 1 d PD B 1
F6 F 0.3516(18) 0.7454(16) 0.6623(10) 0.232 Uiso 0.601(9) 1 d PD B 1
S2' S 0.422(2) 0.6932(13) 0.5903(13) 0.42(4) Uani 0.399(9) 1 d PD B 2
C52' C 0.392(2) 0.7697(14) 0.5298(14) 0.240 Uiso 0.399(9) 1 d PD B 2
O14' O 0.330(2) 0.652(2) 0.612(2) 0.240 Uiso 0.399(9) 1 d PD B 2
O15' O 0.460(4) 0.640(2) 0.550(2) 0.237 Uiso 0.399(9) 1 d PD B 2
O16' O 0.498(3) 0.731(2) 0.6559(18) 0.248 Uiso 0.399(9) 1 d PD B 2
F4' F 0.350(3) 0.8174(19) 0.567(2) 0.253 Uiso 0.399(9) 1 d PD B 2
F5' F 0.327(3) 0.734(2) 0.4642(15) 0.254 Uiso 0.399(9) 1 d PD B 2
F6' F 0.482(3) 0.813(2) 0.515(2) 0.243 Uiso 0.399(9) 1 d PD B 2
O17 O 0.614(2) 0.7297(16) 0.3827(15) 0.119(8) Uiso 0.50 1 d P . .
O18 O 0.695(6) 0.777(4) 0.372(4) 0.17(3) Uiso 0.25 1 d P . .
O19 O 0.800(4) 0.782(3) 0.395(3) 0.113(15) Uiso 0.25 1 d P . .
O20 O 0.639(3) 0.099(2) 0.683(2) 0.146(11) Uiso 0.50 1 d P . .
O21 O 0.693(5) 0.117(4) 0.642(4) 0.14(2) Uiso 0.25 1 d P . .
O22 O 0.571(5) 0.065(4) 0.683(4) 0.14(2) Uiso 0.25 1 d P . .
O23 O 0.038(3) 0.173(2) 0.7937(19) 0.167(12) Uiso 0.50 1 d P . .
O24 O 0.253(2) 0.1964(19) 0.8583(18) 0.154(11) Uiso 0.50 1 d P . .
O25 O 0.116(3) 0.118(2) 0.868(2) 0.206(16) Uiso 0.50 1 d P . .
O26 O 0.213(6) 0.917(5) 0.718(4) 0.16(3) Uiso 0.25 1 d P . .
O27 O 0.248(6) 0.972(5) 0.749(4) 0.17(3) Uiso 0.25 1 d P . .
O28 O -0.019(4) 0.430(3) 0.655(3) 0.124(17) Uiso 0.25 1 d P . .
