#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201731.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_7201731
loop_
_publ_author_name
'Venkatesan, Koushik'
'Kouwer, Paul H. J.'
'Yagi, Shigeyuki'
'Müller, Peter'
'Swager, Timothy M.'
_publ_section_title
;
 Columnar mesophases from half-discoid platinum cyclometalated
 metallomesogens
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              400
_journal_paper_doi               10.1039/b714291a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C35 H37 N O10 Pt'
_chemical_formula_weight         826.75
_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           SHELXL-97
_cell_angle_alpha                93.617(4)
_cell_angle_beta                 104.214(4)
_cell_angle_gamma                98.912(4)
_cell_formula_units_Z            2
_cell_length_a                   10.484(3)
_cell_length_b                   10.860(3)
_cell_length_c                   14.752(3)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1599.5(7)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35584
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.3865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                8435
_reflns_number_total             8951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714291a.txt
_cod_data_source_block           4a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1599.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201731
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 0.544560(7) 0.711426(6) 0.560645(5) 0.01317(3) Uani 1 1 d . . .
O1 O 0.47784(15) 0.72078(14) 0.41609(10) 0.0176(3) Uani 1 1 d . . .
O2 O 0.42582(15) 0.82908(14) 0.58671(10) 0.0165(3) Uani 1 1 d . . .
O6 O 0.07178(15) 1.21658(14) 0.50257(11) 0.0202(3) Uani 1 1 d . . .
O7 O 0.12684(15) 1.25292(14) 0.69195(11) 0.0209(3) Uani 1 1 d . . .
O8 O 0.27361(16) 1.11003(15) 0.80098(11) 0.0217(3) Uani 1 1 d . . .
O9 O 0.91104(15) 0.56718(14) 0.82546(10) 0.0185(3) Uani 1 1 d . . .
O10 O 0.83765(16) 0.67096(15) 0.97089(10) 0.0231(3) Uani 1 1 d . . .
N1 N 0.67075(17) 0.59681(16) 0.54789(12) 0.0144(3) Uani 1 1 d . . .
C7 C 0.4091(2) 0.80155(19) 0.37942(14) 0.0157(4) Uani 1 1 d . . .
C6 C 0.3826(2) 0.7996(2) 0.27499(14) 0.0178(4) Uani 1 1 d U . .
C1 C 0.4403(2) 0.7176(2) 0.22769(15) 0.0206(4) Uani 1 1 d U . .
H1 H 0.4945 0.6648 0.2619 0.025 Uiso 1 1 calc R . .
C2 C 0.4190(2) 0.7129(2) 0.13073(15) 0.0239(4) Uani 1 1 d U . .
O3 O 0.47175(19) 0.63513(17) 0.07933(11) 0.0300(4) Uani 1 1 d U . .
C16 C 0.5524(3) 0.5546(2) 0.13079(18) 0.0315(5) Uani 1 1 d U . .
H16A H 0.6322 0.6055 0.1739 0.047 Uiso 1 1 calc R . .
H16B H 0.5794 0.4989 0.0868 0.047 Uiso 1 1 calc R . .
H16C H 0.5008 0.5043 0.1669 0.047 Uiso 1 1 calc R . .
C3 C 0.3386(3) 0.7904(2) 0.07964(15) 0.0264(5) Uani 1 1 d U . .
O4 O 0.3241(2) 0.79033(17) -0.01601(11) 0.0338(4) Uani 1 1 d U . .
C17 C 0.2081(3) 0.7048(3) -0.07090(18) 0.0458(8) Uani 1 1 d U . .
H17A H 0.2172 0.6189 -0.0575 0.069 Uiso 1 1 calc R . .
H17B H 0.1998 0.7119 -0.1379 0.069 Uiso 1 1 calc R . .
H17C H 0.1281 0.7254 -0.0547 0.069 Uiso 1 1 calc R . .
C4 C 0.2781(2) 0.8704(2) 0.12652(16) 0.0252(5) Uani 1 1 d U . .
O5 O 0.1996(2) 0.94220(17) 0.07213(12) 0.0321(4) Uani 1 1 d U . .
C18 C 0.1183(3) 1.0070(2) 0.11685(18) 0.0310(5) Uani 1 1 d U . .
H18A H 0.0561 0.9460 0.1384 0.047 Uiso 1 1 calc R . .
H18B H 0.0677 1.0558 0.0718 0.047 Uiso 1 1 calc R . .
H18C H 0.1756 1.0636 0.1708 0.047 Uiso 1 1 calc R . .
C5 C 0.3006(2) 0.8756(2) 0.22438(15) 0.0217(4) Uani 1 1 d . . .
H5 H 0.2603 0.9308 0.2564 0.026 Uiso 1 1 calc R . .
C8 C 0.3597(2) 0.88811(19) 0.43047(14) 0.0164(4) Uani 1 1 d . . .
H8 H 0.3180 0.9485 0.3959 0.020 Uiso 1 1 calc R . .
C9 C 0.36488(19) 0.89552(18) 0.52619(14) 0.0150(4) Uani 1 1 d . . .
C10 C 0.2972(2) 0.98762(19) 0.56730(14) 0.0153(4) Uani 1 1 d . . .
C11 C 0.2130(2) 1.05694(19) 0.51079(14) 0.0167(4) Uani 1 1 d . . .
H11 H 0.1953 1.0440 0.4443 0.020 Uiso 1 1 calc R . .
C12 C 0.1556(2) 1.14476(18) 0.55248(15) 0.0160(4) Uani 1 1 d . . .
C13 C 0.1809(2) 1.16375(18) 0.65019(15) 0.0164(4) Uani 1 1 d . . .
C14 C 0.2607(2) 1.09038(19) 0.70666(14) 0.0169(4) Uani 1 1 d . . .
C15 C 0.3194(2) 1.00392(19) 0.66500(14) 0.0168(4) Uani 1 1 d . . .
H15 H 0.3750 0.9556 0.7032 0.020 Uiso 1 1 calc R . .
C19 C 0.0270(2) 1.1833(2) 0.40301(16) 0.0220(4) Uani 1 1 d . . .
H19A H 0.1039 1.1948 0.3758 0.033 Uiso 1 1 calc R . .
H19B H -0.0359 1.2370 0.3751 0.033 Uiso 1 1 calc R . .
H19C H -0.0175 1.0954 0.3900 0.033 Uiso 1 1 calc R . .
C20 C -0.0094(2) 1.2072(2) 0.69190(17) 0.0241(4) Uani 1 1 d . . .
H20A H -0.0652 1.1923 0.6270 0.036 Uiso 1 1 calc R . .
H20B H -0.0415 1.2695 0.7276 0.036 Uiso 1 1 calc R . .
H20C H -0.0144 1.1286 0.7211 0.036 Uiso 1 1 calc R . .
C21 C 0.3356(3) 1.0215(2) 0.85757(16) 0.0263(5) Uani 1 1 d . . .
H21A H 0.2865 0.9365 0.8343 0.039 Uiso 1 1 calc R . .
H21B H 0.3342 1.0407 0.9231 0.039 Uiso 1 1 calc R . .
H21C H 0.4283 1.0270 0.8538 0.039 Uiso 1 1 calc R . .
C22 C 0.6791(2) 0.54849(19) 0.46359(14) 0.0162(4) Uani 1 1 d . . .
H22 H 0.6209 0.5690 0.4086 0.019 Uiso 1 1 calc R . .
C23 C 0.7686(2) 0.4702(2) 0.45316(15) 0.0184(4) Uani 1 1 d . . .
C24 C 0.8517(2) 0.4409(2) 0.53518(15) 0.0187(4) Uani 1 1 d . . .
H24 H 0.9144 0.3875 0.5314 0.022 Uiso 1 1 calc R . .
C25 C 0.8430(2) 0.48950(19) 0.62280(15) 0.0179(4) Uani 1 1 d . . .
H25 H 0.8998 0.4690 0.6785 0.021 Uiso 1 1 calc R . .
C26 C 0.7517(2) 0.56803(18) 0.62918(14) 0.0152(4) Uani 1 1 d . . .
C27 C 0.7262(2) 0.62773(18) 0.71422(14) 0.0146(4) Uani 1 1 d . . .
C28 C 0.6202(2) 0.69738(19) 0.69491(14) 0.0149(4) Uani 1 1 d . . .
C29 C 0.5828(2) 0.7507(2) 0.77081(14) 0.0174(4) Uani 1 1 d . . .
H29 H 0.5101 0.7950 0.7592 0.021 Uiso 1 1 calc R . .
C30 C 0.6499(2) 0.7402(2) 0.86337(14) 0.0186(4) Uani 1 1 d . . .
H30 H 0.6211 0.7754 0.9139 0.022 Uiso 1 1 calc R . .
C31 C 0.7587(2) 0.67875(19) 0.88203(14) 0.0174(4) Uani 1 1 d . . .
C32 C 0.7970(2) 0.62082(19) 0.80729(14) 0.0163(4) Uani 1 1 d . . .
C33 C 0.8062(2) 0.7383(2) 1.04683(15) 0.0239(4) Uani 1 1 d . . .
H33A H 0.8199 0.8281 1.0396 0.036 Uiso 1 1 calc R . .
H33B H 0.8644 0.7237 1.1067 0.036 Uiso 1 1 calc R . .
H33C H 0.7126 0.7092 1.0461 0.036 Uiso 1 1 calc R . .
C34 C 0.9007(2) 0.4548(2) 0.87173(16) 0.0226(4) Uani 1 1 d . . .
H34A H 0.8644 0.4690 0.9260 0.034 Uiso 1 1 calc R . .
H34B H 0.9894 0.4324 0.8931 0.034 Uiso 1 1 calc R . .
H34C H 0.8411 0.3864 0.8277 0.034 Uiso 1 1 calc R . .
C35 C 0.7717(2) 0.4208(2) 0.35639(16) 0.0229(4) Uani 1 1 d . . .
H35A H 0.8619 0.4448 0.3483 0.034 Uiso 1 1 calc R . .
H35B H 0.7081 0.4562 0.3093 0.034 Uiso 1 1 calc R . .
H35C H 0.7470 0.3293 0.3485 0.034 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'
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
C28 Pt1 N1 81.22(8) . . ?
C28 Pt1 O2 93.38(7) . . ?
N1 Pt1 O2 174.51(6) . . ?
C28 Pt1 O1 175.31(7) . . ?
N1 Pt1 O1 94.32(6) . . ?
O2 Pt1 O1 91.06(6) . . ?
C7 O1 Pt1 124.14(13) . . ?
C9 O2 Pt1 125.00(13) . . ?
C12 O6 C19 116.34(16) . . ?
C13 O7 C20 111.72(16) . . ?
C14 O8 C21 116.18(17) . . ?
C32 O9 C34 114.71(16) . . ?
C31 O10 C33 115.69(17) . . ?
C22 N1 C26 120.22(18) . . ?
C22 N1 Pt1 122.37(14) . . ?
C26 N1 Pt1 117.41(13) . . ?
O1 C7 C8 124.52(18) . . ?
O1 C7 C6 115.46(18) . . ?
C8 C7 C6 120.02(18) . . ?
C1 C6 C5 119.89(19) . . ?
C1 C6 C7 118.18(19) . . ?
C5 C6 C7 121.9(2) . . ?
C2 C1 C6 120.2(2) . . ?
O3 C2 C1 123.8(2) . . ?
O3 C2 C3 116.0(2) . . ?
C1 C2 C3 120.2(2) . . ?
C2 O3 C16 116.37(18) . . ?
O4 C3 C4 120.4(2) . . ?
O4 C3 C2 119.8(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 O4 C17 112.88(19) . . ?
O5 C4 C3 116.6(2) . . ?
O5 C4 C5 123.5(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 O5 C18 116.63(18) . . ?
C6 C5 C4 120.0(2) . . ?
C9 C8 C7 127.41(19) . . ?
O2 C9 C8 126.04(19) . . ?
O2 C9 C10 113.86(17) . . ?
C8 C9 C10 120.09(18) . . ?
C15 C10 C11 119.87(19) . . ?
C15 C10 C9 118.30(18) . . ?
C11 C10 C9 121.83(18) . . ?
C12 C11 C10 119.78(19) . . ?
O6 C12 C11 123.68(19) . . ?
O6 C12 C13 115.97(18) . . ?
C11 C12 C13 120.35(19) . . ?
O7 C13 C12 120.57(18) . . ?
O7 C13 C14 119.60(18) . . ?
C12 C13 C14 119.82(18) . . ?
O8 C14 C15 124.45(19) . . ?
O8 C14 C13 115.86(18) . . ?
C15 C14 C13 119.69(19) . . ?
C14 C15 C10 120.40(19) . . ?
N1 C22 C23 123.23(19) . . ?
C22 C23 C24 116.99(19) . . ?
C22 C23 C35 119.75(19) . . ?
C24 C23 C35 123.25(19) . . ?
C23 C24 C25 120.23(19) . . ?
C26 C25 C24 120.39(19) . . ?
N1 C26 C25 118.93(18) . . ?
N1 C26 C27 112.28(17) . . ?
C25 C26 C27 128.79(19) . . ?
C32 C27 C28 120.51(18) . . ?
C32 C27 C26 125.62(18) . . ?
C28 C27 C26 113.86(17) . . ?
C29 C28 C27 118.12(18) . . ?
C29 C28 Pt1 126.91(16) . . ?
C27 C28 Pt1 114.95(14) . . ?
C30 C29 C28 121.42(19) . . ?
C31 C30 C29 120.29(19) . . ?
O10 C31 C30 124.80(19) . . ?
O10 C31 C32 115.32(18) . . ?
C30 C31 C32 119.87(19) . . ?
O9 C32 C27 120.27(18) . . ?
O9 C32 C31 119.88(18) . . ?
C27 C32 C31 119.60(18) . . ?
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 C28 1.970(2) . ?
Pt1 N1 1.9844(17) . ?
Pt1 O2 1.9989(15) . ?
Pt1 O1 2.0890(15) . ?
O1 C7 1.283(2) . ?
O2 C9 1.292(2) . ?
O6 C12 1.374(2) . ?
O6 C19 1.432(3) . ?
O7 C13 1.380(2) . ?
O7 C20 1.438(3) . ?
O8 C14 1.364(2) . ?
O8 C21 1.440(3) . ?
O9 C32 1.385(2) . ?
O9 C34 1.438(3) . ?
O10 C31 1.383(2) . ?
O10 C33 1.433(3) . ?
N1 C22 1.347(3) . ?
N1 C26 1.373(3) . ?
C7 C8 1.404(3) . ?
C7 C6 1.495(3) . ?
C6 C1 1.394(3) . ?
C6 C5 1.400(3) . ?
C1 C2 1.389(3) . ?
C2 O3 1.365(3) . ?
C2 C3 1.406(4) . ?
O3 C16 1.433(3) . ?
C3 O4 1.381(3) . ?
C3 C4 1.395(4) . ?
O4 C17 1.438(3) . ?
C4 O5 1.372(3) . ?
C4 C5 1.401(3) . ?
O5 C18 1.436(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.492(3) . ?
C10 C15 1.397(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.389(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.393(3) . ?
C23 C35 1.502(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.477(3) . ?
C27 C32 1.404(3) . ?
C27 C28 1.421(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.408(3) . ?
