#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104161.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_7104161
loop_
_publ_author_name
'Liu, Isiah Po-Chun'
'Chen, Chi-Hui'
'Chen, Chi-Fen'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Asymmetric heterometal string complexes: stereochemical control of the
 unique isomer of (4,0)[CuCuPd(npa)4Cl][PF6] and
 (4,0)[CuCuPt(npa)4Cl][PF6].
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              577
_journal_page_last               579
_journal_paper_doi               10.1039/b817032k
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C60 H48 Cl9 Cu2 F6 N12 P Pt'
_chemical_formula_weight         1723.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9276(2)
_cell_length_b                   16.9276(2)
_cell_length_c                   11.5475(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     3308.86(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19222
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0723
_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)+(0.1483P)²+12.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3068
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817032k.txt
_cod_data_source_block           ic13256
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'not_measured' 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      P4/n
_cod_database_code               7104161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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 0.7500 0.7500 0.62906(5) 0.0325(2) Uani 1 4 d S . .
Cu1 Cu 0.7500 0.7500 0.20284(17) 0.0372(4) Uani 1 4 d S . .
Cu2 Cu 0.7500 0.7500 0.41813(16) 0.0314(4) Uani 1 4 d S . .
Cl1 Cl 0.7500 0.7500 -0.0053(4) 0.0478(10) Uani 1 4 d S . .
N1 N 0.7843(4) 0.8674(4) 0.2273(6) 0.0404(15) Uani 1 1 d . . .
N2 N 0.8150(4) 0.8491(4) 0.4211(6) 0.0364(14) Uani 1 1 d . . .
N3 N 0.8405(4) 0.8281(4) 0.6167(6) 0.0346(14) Uani 1 1 d . . .
C1 C 0.7819(6) 0.9144(6) 0.1328(8) 0.050(2) Uani 1 1 d . . .
H1 H 0.7557 0.8954 0.0657 0.060 Uiso 1 1 calc R . .
C2 C 0.8157(8) 0.9889(6) 0.1287(9) 0.062(3) Uani 1 1 d . . .
H2 H 0.8119 1.0208 0.0613 0.075 Uiso 1 1 calc R . .
C3 C 0.8555(6) 1.0151(6) 0.2272(10) 0.062(3) Uani 1 1 d . . .
H3 H 0.8814 1.0649 0.2262 0.074 Uiso 1 1 calc R . .
C4 C 0.8576(5) 0.9691(5) 0.3266(9) 0.046(2) Uani 1 1 d . . .
C5 C 0.8191(5) 0.8953(5) 0.3252(8) 0.0393(17) Uani 1 1 d . . .
C6 C 0.8967(6) 0.9915(6) 0.4299(9) 0.054(2) Uani 1 1 d . . .
H6 H 0.9237 1.0406 0.4338 0.065 Uiso 1 1 calc R . .
C7 C 0.8957(5) 0.9429(5) 0.5232(8) 0.0433(19) Uani 1 1 d . . .
H7 H 0.9250 0.9566 0.5905 0.052 Uiso 1 1 calc R . .
C8 C 0.8508(4) 0.8710(4) 0.5208(7) 0.0339(16) Uani 1 1 d . . .
C9 C 0.8981(5) 0.8317(5) 0.7080(7) 0.0397(17) Uani 1 1 d . . .
C10 C 0.9731(5) 0.8041(5) 0.6884(9) 0.051(2) Uani 1 1 d . . .
H10 H 0.9873 0.7858 0.6134 0.061 Uiso 1 1 calc R . .
C11 C 1.0289(5) 0.8027(5) 0.7777(10) 0.057(3) Uani 1 1 d . . .
H11 H 1.0803 0.7822 0.7644 0.069 Uiso 1 1 calc R . .
C12 C 1.0087(7) 0.8309(8) 0.8828(10) 0.065(3) Uani 1 1 d . . .
H12 H 1.0468 0.8307 0.9432 0.079 Uiso 1 1 calc R . .
C13 C 0.9345(7) 0.8599(8) 0.9046(10) 0.067(3) Uani 1 1 d . . .
H13 H 0.9214 0.8797 0.9792 0.081 Uiso 1 1 calc R . .
C14 C 0.8781(6) 0.8600(6) 0.8155(8) 0.055(2) Uani 1 1 d . . .
H14 H 0.8263 0.8796 0.8294 0.066 Uiso 1 1 calc R . .
P1 P 0.7500 1.2500 0.0000 0.0524(11) Uiso 1 4 d SD . .
F1 F 0.7500 1.2500 0.1330(7) 0.147(7) Uiso 1 2 d SD . .
F2 F 0.7909(5) 1.1680(4) -0.0049(8) 0.104(3) Uiso 1 1 d D . .
C15 C 1.1000(12) 0.8576(11) 0.2387(16) 0.142(7) Uiso 1 1 d D . .
H15A H 1.0924 0.8118 0.1866 0.170 Uiso 1 1 calc R . .
H15B H 1.1575 0.8671 0.2452 0.170 Uiso 1 1 calc R . .
Cl2 Cl 1.0570(6) 0.9394(7) 0.1754(10) 0.219(4) Uiso 1 1 d D . .
Cl3 Cl 1.0638(8) 0.8333(8) 0.3743(10) 0.245(5) Uiso 1 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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
N3 Pt1 N3 171.9(4) 2_665 . ?
N3 Pt1 N3 89.71(3) 2_665 4_565 ?
N3 Pt1 N3 89.71(3) . 4_565 ?
N3 Pt1 N3 89.71(3) 2_665 3_655 ?
N3 Pt1 N3 89.71(3) . 3_655 ?
N3 Pt1 N3 171.9(4) 4_565 3_655 ?
N3 Pt1 Cu2 85.95(18) 2_665 . ?
N3 Pt1 Cu2 85.95(18) . . ?
N3 Pt1 Cu2 85.95(18) 4_565 . ?
N3 Pt1 Cu2 85.95(18) 3_655 . ?
N1 Cu1 N1 164.4(4) . 2_665 ?
N1 Cu1 N1 88.95(6) . 4_565 ?
N1 Cu1 N1 88.95(5) 2_665 4_565 ?
N1 Cu1 N1 88.95(5) . 3_655 ?
N1 Cu1 N1 88.95(6) 2_665 3_655 ?
N1 Cu1 N1 164.4(4) 4_565 3_655 ?
N1 Cu1 Cl1 97.8(2) . . ?
N1 Cu1 Cl1 97.8(2) 2_665 . ?
N1 Cu1 Cl1 97.8(2) 4_565 . ?
N1 Cu1 Cl1 97.8(2) 3_655 . ?
N1 Cu1 Cu2 82.2(2) . . ?
N1 Cu1 Cu2 82.2(2) 2_665 . ?
N1 Cu1 Cu2 82.2(2) 4_565 . ?
N1 Cu1 Cu2 82.2(2) 3_655 . ?
Cl1 Cu1 Cu2 180.000(1) . . ?
N2 Cu2 N2 178.1(4) . 2_665 ?
N2 Cu2 N2 89.983(9) . 4_565 ?
N2 Cu2 N2 89.983(8) 2_665 4_565 ?
N2 Cu2 N2 89.983(8) . 3_655 ?
N2 Cu2 N2 89.983(9) 2_665 3_655 ?
N2 Cu2 N2 178.1(4) 4_565 3_655 ?
N2 Cu2 Pt1 89.0(2) . . ?
N2 Cu2 Pt1 89.0(2) 2_665 . ?
N2 Cu2 Pt1 89.0(2) 4_565 . ?
N2 Cu2 Pt1 89.0(2) 3_655 . ?
N2 Cu2 Cu1 91.0(2) . . ?
N2 Cu2 Cu1 91.0(2) 2_665 . ?
N2 Cu2 Cu1 91.0(2) 4_565 . ?
N2 Cu2 Cu1 91.0(2) 3_655 . ?
Pt1 Cu2 Cu1 180.0 . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Cu1 116.3(6) . . ?
C5 N1 Cu1 124.4(5) . . ?
C8 N2 C5 120.9(7) . . ?
C8 N2 Cu2 119.3(5) . . ?
C5 N2 Cu2 119.8(6) . . ?
C8 N3 C9 119.8(6) . . ?
C8 N3 Pt1 120.8(5) . . ?
C9 N3 Pt1 119.2(5) . . ?
N1 C1 C2 123.5(9) . . ?
C1 C2 C3 117.5(9) . . ?
C4 C3 C2 120.5(8) . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 C6 123.9(8) . . ?
C5 C4 C6 117.6(8) . . ?
N2 C5 N1 117.0(7) . . ?
N2 C5 C4 121.7(8) . . ?
N1 C5 C4 121.2(8) . . ?
C7 C6 C4 120.1(8) . . ?
C6 C7 C8 120.4(8) . . ?
N3 C8 N2 119.8(6) . . ?
N3 C8 C7 121.0(7) . . ?
N2 C8 C7 119.0(7) . . ?
C10 C9 C14 119.9(8) . . ?
C10 C9 N3 119.5(8) . . ?
C14 C9 N3 120.7(8) . . ?
C9 C10 C11 120.6(10) . . ?
C12 C11 C10 119.1(9) . . ?
C11 C12 C13 121.6(10) . . ?
C12 C13 C14 119.3(11) . . ?
C9 C14 C13 119.6(10) . . ?
F1 P1 F1 180.000(6) . 7_575 ?
F1 P1 F2 87.9(4) . 8_765 ?
F1 P1 F2 92.1(4) 7_575 8_765 ?
F1 P1 F2 87.9(4) . 7_575 ?
F1 P1 F2 92.1(4) 7_575 7_575 ?
F2 P1 F2 175.8(7) 8_765 7_575 ?
F1 P1 F2 92.1(4) . 2_675 ?
F1 P1 F2 87.9(4) 7_575 2_675 ?
F2 P1 F2 90.08(3) 8_765 2_675 ?
F2 P1 F2 90.08(3) 7_575 2_675 ?
F1 P1 F2 92.1(4) . . ?
F1 P1 F2 87.9(4) 7_575 . ?
F2 P1 F2 90.08(3) 8_765 . ?
F2 P1 F2 90.08(3) 7_575 . ?
F2 P1 F2 175.8(7) 2_675 . ?
Cl3 C15 Cl2 115.1(12) . . ?
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
Pt1 N3 2.029(6) 2_665 ?
Pt1 N3 2.029(6) . ?
Pt1 N3 2.029(6) 4_565 ?
Pt1 N3 2.029(6) 3_655 ?
Pt1 Cu2 2.4357(19) . ?
Cu1 N1 2.089(7) . ?
Cu1 N1 2.089(7) 2_665 ?
Cu1 N1 2.089(7) 4_565 ?
Cu1 N1 2.089(7) 3_655 ?
Cu1 Cl1 2.404(5) . ?
Cu1 Cu2 2.486(3) . ?
Cu2 N2 2.007(6) . ?
Cu2 N2 2.007(6) 2_665 ?
Cu2 N2 2.007(6) 4_565 ?
Cu2 N2 2.007(6) 3_655 ?
N1 C1 1.352(11) . ?
N1 C5 1.360(11) . ?
N2 C8 1.354(11) . ?
N2 C5 1.357(11) . ?
N3 C8 1.335(10) . ?
N3 C9 1.438(10) . ?
C1 C2 1.384(14) . ?
C2 C3 1.395(16) . ?
C3 C4 1.388(14) . ?
C4 C5 1.408(11) . ?
C4 C6 1.416(15) . ?
C6 C7 1.355(13) . ?
C7 C8 1.436(10) . ?
C9 C10 1.371(12) . ?
C9 C14 1.373(13) . ?
C10 C11 1.398(14) . ?
C11 C12 1.349(17) . ?
C12 C13 1.372(18) . ?
C13 C14 1.404(15) . ?
P1 F1 1.536(9) . ?
P1 F1 1.536(9) 7_575 ?
P1 F2 1.552(7) 8_765 ?
P1 F2 1.552(7) 7_575 ?
P1 F2 1.552(7) 2_675 ?
P1 F2 1.552(7) . ?
C15 Cl3 1.731(15) . ?
C15 Cl2 1.726(15) . ?
