#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:07:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204591.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_7204591
loop_
_publ_author_name
'Rashidi, Mehdi'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 An organoplatinum molecular hexagon that crystallizes in a hexagonal
 array
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              65
_journal_paper_doi               10.1039/b212734b
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C43 H40 N O P3 Pt'
_chemical_formula_weight         874.76
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.6343(6)
_cell_length_b                   25.6343(6)
_cell_length_c                   31.3646(6)
_cell_measurement_temperature    200(2)
_cell_volume                     17849.0(7)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.085
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65281
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             7848
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+113.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3731
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212734b.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7204591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt Pt 0.452715(14) 0.047111(14) 0.134305(13) 0.04529(19) Uani 1 1 d . . .
C11 C 0.4636(5) 0.1281(4) 0.1080(4) 0.085(4) Uani 1 1 d . . .
H11A H 0.4262 0.1293 0.1117 0.127 Uiso 1 1 calc R . .
H11B H 0.4729 0.1298 0.0776 0.127 Uiso 1 1 calc R . .
H11C H 0.4966 0.1626 0.1226 0.127 Uiso 1 1 calc R . .
P1 P 0.54847(9) 0.06712(10) 0.11787(8) 0.0470(6) Uani 1 1 d . . .
P2 P 0.46842(9) -0.02733(9) 0.16037(8) 0.0426(6) Uani 1 1 d . . .
N1 N 0.5423(3) 0.0091(3) 0.1465(2) 0.0405(17) Uani 1 1 d . . .
H1A H 0.5702 -0.0001 0.1528 0.049 Uiso 1 1 calc R . .
P3 P 0.35473(9) 0.01301(10) 0.15347(8) 0.0457(6) Uani 1 1 d . . .
O3 O 0.3193(2) -0.0524(2) 0.16898(19) 0.0488(15) Uani 1 1 d . . .
C1A C 0.5650(3) 0.0577(3) 0.06344(16) 0.049(2) Uani 1 1 d G . .
C1B C 0.5589(3) 0.0035(2) 0.0493(2) 0.049(2) Uani 1 1 d G . .
H1BA H 0.5476 -0.0288 0.0687 0.058 Uiso 1 1 calc R . .
C1C C 0.5692(3) -0.0034(3) 0.0067(2) 0.069(3) Uani 1 1 d G . .
H1CA H 0.5650 -0.0404 -0.0030 0.082 Uiso 1 1 calc R . .
C1D C 0.5856(3) 0.0439(4) -0.02174(16) 0.076(3) Uani 1 1 d G . .
H1DA H 0.5927 0.0392 -0.0509 0.091 Uiso 1 1 calc R . .
C1E C 0.5918(3) 0.0981(3) -0.0076(2) 0.075(3) Uani 1 1 d G . .
H1EA H 0.6031 0.1304 -0.0270 0.090 Uiso 1 1 calc R . .
C1F C 0.5815(3) 0.1050(2) 0.0350(2) 0.064(3) Uani 1 1 d G . .
H1FA H 0.5857 0.1420 0.0447 0.077 Uiso 1 1 calc R . .
C1G C 0.6137(2) 0.1372(2) 0.1335(2) 0.052(2) Uani 1 1 d G . .
C1H C 0.6065(2) 0.1723(3) 0.1641(2) 0.064(3) Uani 1 1 d G . .
H1HA H 0.5681 0.1587 0.1767 0.077 Uiso 1 1 calc R . .
C1I C 0.6553(3) 0.2272(3) 0.1762(2) 0.083(4) Uani 1 1 d G . .
H1IA H 0.6503 0.2512 0.1971 0.099 Uiso 1 1 calc R . .
C1J C 0.7114(3) 0.2470(2) 0.1577(3) 0.089(4) Uani 1 1 d G . .
H1JA H 0.7448 0.2845 0.1660 0.106 Uiso 1 1 calc R . .
C1K C 0.7187(2) 0.2119(3) 0.1271(2) 0.080(3) Uani 1 1 d G . .
H1KA H 0.7571 0.2255 0.1145 0.096 Uiso 1 1 calc R . .
C1L C 0.6699(3) 0.1570(3) 0.1150(2) 0.064(3) Uani 1 1 d G . .
H1LA H 0.6748 0.1331 0.0941 0.077 Uiso 1 1 calc R . .
C2A C 0.4330(2) -0.10206(19) 0.13655(19) 0.044(2) Uani 1 1 d G . .
C2B C 0.4645(2) -0.1330(3) 0.1336(2) 0.068(3) Uani 1 1 d G . .
H2BA H 0.5051 -0.1146 0.1432 0.082 Uiso 1 1 calc R . .
C2C C 0.4367(3) -0.1909(3) 0.1167(3) 0.083(4) Uani 1 1 d G . .
H2CA H 0.4582 -0.2121 0.1147 0.099 Uiso 1 1 calc R . .
C2D C 0.3774(3) -0.2178(2) 0.1027(2) 0.077(3) Uani 1 1 d G . .
H2DA H 0.3584 -0.2573 0.0912 0.092 Uiso 1 1 calc R . .
C2E C 0.3459(2) -0.1868(2) 0.1057(2) 0.068(3) Uani 1 1 d G . .
H2EA H 0.3053 -0.2052 0.0961 0.082 Uiso 1 1 calc R . .
C2F C 0.3737(2) -0.1290(2) 0.1226(2) 0.055(3) Uani 1 1 d G . .
H2FA H 0.3521 -0.1078 0.1246 0.066 Uiso 1 1 calc R . .
C2G C 0.4652(3) -0.0449(3) 0.21678(16) 0.045(2) Uani 1 1 d G . .
C2H C 0.5162(2) -0.0359(3) 0.2388(2) 0.063(3) Uani 1 1 d G . .
H2HA H 0.5539 -0.0188 0.2246 0.076 Uiso 1 1 calc R . .
C2I C 0.5119(3) -0.0518(3) 0.2815(2) 0.076(3) Uani 1 1 d G . .
H2IA H 0.5468 -0.0456 0.2965 0.091 Uiso 1 1 calc R . .
C2J C 0.4567(4) -0.0768(3) 0.30228(17) 0.087(4) Uani 1 1 d G . .
H2JA H 0.4538 -0.0877 0.3315 0.104 Uiso 1 1 calc R . .
C2K C 0.4058(3) -0.0858(3) 0.2803(2) 0.082(3) Uani 1 1 d G . .
H2KA H 0.3680 -0.1029 0.2945 0.098 Uiso 1 1 calc R . .
C2L C 0.4100(2) -0.0699(3) 0.2376(2) 0.067(3) Uani 1 1 d G . .
H2LA H 0.3752 -0.0761 0.2225 0.080 Uiso 1 1 calc R . .
C3A C 0.3493(3) 0.0589(3) 0.1971(2) 0.052(2) Uani 1 1 d G . .
C3B C 0.3598(3) 0.1169(3) 0.1904(2) 0.076(3) Uani 1 1 d G . .
H3BA H 0.3696 0.1341 0.1626 0.091 Uiso 1 1 calc R . .
C3C C 0.3559(3) 0.1498(2) 0.2242(3) 0.090(4) Uani 1 1 d G . .
H3CA H 0.3630 0.1895 0.2196 0.108 Uiso 1 1 calc R . .
C3D C 0.3415(3) 0.1246(4) 0.2648(2) 0.089(4) Uani 1 1 d G . .
H3DA H 0.3389 0.1471 0.2879 0.106 Uiso 1 1 calc R . .
C3E C 0.3311(3) 0.0666(4) 0.27146(18) 0.085(4) Uani 1 1 d G . .
H3EA H 0.3213 0.0494 0.2992 0.103 Uiso 1 1 calc R . .
C3F C 0.3350(3) 0.0337(2) 0.2376(2) 0.070(3) Uani 1 1 d G . .
H3FA H 0.3278 -0.0060 0.2422 0.083 Uiso 1 1 calc R . .
C3G C 0.3121(2) 0.0214(3) 0.10974(19) 0.046(2) Uani 1 1 d G . .
C3H C 0.2570(3) 0.0176(3) 0.11767(19) 0.061(3) Uani 1 1 d G . .
H3HA H 0.2420 0.0120 0.1460 0.073 Uiso 1 1 calc R . .
C3I C 0.2239(2) 0.0220(3) 0.0842(3) 0.078(3) Uani 1 1 d G . .
H3IA H 0.1862 0.0194 0.0896 0.093 Uiso 1 1 calc R . .
C3J C 0.2459(3) 0.0301(3) 0.0428(2) 0.090(4) Uani 1 1 d G . .
H3JA H 0.2233 0.0331 0.0199 0.107 Uiso 1 1 calc R . .
C3K C 0.3010(4) 0.0339(3) 0.03482(17) 0.089(4) Uani 1 1 d G . .
H3KA H 0.3161 0.0395 0.0065 0.107 Uiso 1 1 calc R . .
C3L C 0.3341(2) 0.0295(3) 0.0683(2) 0.075(3) Uani 1 1 d G . .
H3LA H 0.3718 0.0321 0.0629 0.090 Uiso 1 1 calc R . .
C41 C 0.0968(6) -0.1200(8) 0.0526(5) 0.153(8) Uani 1 1 d G . .
H41A H 0.1335 -0.1192 0.0468 0.184 Uiso 1 1 calc R . .
C42 C 0.0525(9) -0.1663(6) 0.0770(4) 0.149(9) Uani 1 1 d G . .
H42A H 0.0591 -0.1972 0.0878 0.179 Uiso 1 1 calc R . .
C43 C -0.0012(7) -0.1674(5) 0.0855(3) 0.140(7) Uani 1 1 d G . .
H43A H -0.0314 -0.1991 0.1021 0.168 Uiso 1 1 calc R . .
C44 C -0.0108(4) -0.1222(7) 0.0696(4) 0.138(6) Uani 1 1 d G . .
H44A H -0.0475 -0.1230 0.0754 0.165 Uiso 1 1 calc R . .
C45 C 0.0335(7) -0.0759(5) 0.0453(4) 0.117(5) Uani 1 1 d G . .
H45A H 0.0269 -0.0451 0.0344 0.140 Uiso 1 1 calc R . .
C46 C 0.0872(5) -0.0748(6) 0.0367(3) 0.133(6) Uani 1 1 d G . .
H46A H 0.1174 -0.0432 0.0201 0.160 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
C11 Pt P3 93.3(3) . . ?
C11 Pt P2 164.6(3) . . ?
P3 Pt P2 101.81(8) . . ?
C11 Pt P1 95.2(3) . . ?
P3 Pt P1 171.33(8) . . ?
P2 Pt P1 69.71(8) . . ?
N1 P1 C1A 108.2(3) . . ?
N1 P1 C1G 111.5(3) . . ?
C1A P1 C1G 103.1(3) . . ?
N1 P1 Pt 93.8(2) . . ?
C1A P1 Pt 118.6(2) . . ?
C1G P1 Pt 121.1(2) . . ?
N1 P1 P2 39.2(2) . . ?
C1A P1 P2 119.0(2) . . ?
C1G P1 P2 133.5(3) . . ?
Pt P1 P2 54.94(6) . . ?
N1 P2 C2G 106.6(3) . . ?
N1 P2 C2A 107.8(3) . . ?
C2G P2 C2A 101.6(3) . . ?
N1 P2 Pt 93.6(2) . . ?
C2G P2 Pt 123.3(2) . . ?
C2A P2 Pt 121.8(2) . . ?
N1 P2 P1 38.7(2) . . ?
C2G P2 P1 129.9(2) . . ?
C2A P2 P1 120.7(2) . . ?
Pt P2 P1 55.36(7) . . ?
P1 N1 P2 102.1(3) . . ?
O3 P3 C3G 107.7(3) . . ?
O3 P3 C3A 105.6(3) . . ?
C3G P3 C3A 103.9(3) . . ?
O3 P3 Pt 116.0(2) . . ?
C3G P3 Pt 111.3(2) . . ?
C3A P3 Pt 111.6(2) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 121.3(4) . . ?
C1F C1A P1 118.6(4) . . ?
C1A C1B C1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 118.2(4) . . ?
C1L C1G P1 121.7(4) . . ?
C1G C1H C1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 120.1(3) . . ?
C2F C2A P2 119.9(3) . . ?
C2C C2B C2A 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2E C2D C2C 120.0 . . ?
C2D C2E C2F 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 121.3(4) . . ?
C2L C2G P2 118.7(4) . . ?
C2I C2H C2G 120.0 . . ?
C2H C2I C2J 120.0 . . ?
C2I C2J C2K 120.0 . . ?
C2L C2K C2J 120.0 . . ?
C2K C2L C2G 120.0 . . ?
C3B C3A C3F 120.0 . . ?
C3B C3A P3 122.2(4) . . ?
C3F C3A P3 117.8(4) . . ?
C3C C3B C3A 120.0 . . ?
C3B C3C C3D 120.0 . . ?
C3C C3D C3E 120.0 . . ?
C3D C3E C3F 120.0 . . ?
C3E C3F C3A 120.0 . . ?
C3H C3G C3L 120.0 . . ?
C3H C3G P3 120.2(4) . . ?
C3L C3G P3 119.8(4) . . ?
C3I C3H C3G 120.0 . . ?
C3H C3I C3J 120.0 . . ?
C3K C3J C3I 120.0 . . ?
C3L C3K C3J 120.0 . . ?
C3K C3L C3G 120.0 . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
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
Pt C11 2.118(9) . ?
Pt P3 2.289(2) . ?
Pt P2 2.289(2) . ?
Pt P1 2.301(2) . ?
P1 N1 1.676(7) . ?
P1 C1A 1.805(6) . ?
P1 C1G 1.805(5) . ?
P1 P2 2.623(3) . ?
P2 N1 1.697(6) . ?
P2 C2G 1.817(6) . ?
P2 C2A 1.820(4) . ?
P3 O3 1.533(6) . ?
P3 C3G 1.831(5) . ?
P3 C3A 1.853(5) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
C3A C3B 1.3900 . ?
C3A C3F 1.3900 . ?
C3B C3C 1.3900 . ?
C3C C3D 1.3900 . ?
C3D C3E 1.3900 . ?
C3E C3F 1.3900 . ?
C3G C3H 1.3900 . ?
C3G C3L 1.3900 . ?
C3H C3I 1.3900 . ?
C3I C3J 1.3900 . ?
C3J C3K 1.3900 . ?
C3K C3L 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
