#------------------------------------------------------------------------------
#$Date: 2017-10-20 05:09:46 +0300 (Fri, 20 Oct 2017) $
#$Revision: 202165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229366.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_7229366
loop_
_publ_author_name
'Hori, Akiko'
'Gonda, Ryu'
'Rzeznicka, Izabela I.'
_publ_section_title
;
 Enhanced adsorption of small gas molecules in metal (Cu2+, Pd2+, Pt2+)
 complexes induced by ligand fluorination
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01413A
_journal_year                    2017
_chemical_formula_moiety         'C30 H2 F20 O4 Pt'
_chemical_formula_sum            'C30 H2 F20 O4 Pt'
_chemical_formula_weight         1001.40
_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
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.081(2)
_cell_angle_beta                 90.448(2)
_cell_angle_gamma                94.459(2)
_cell_formula_units_Z            1
_cell_length_a                   3.6433(8)
_cell_length_b                   14.063(3)
_cell_length_c                   14.147(3)
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.28
_cell_volume                     709.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7980
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.7838
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0163
_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)+(0.0175P)²+0.6877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                3186
_reflns_number_total             3187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01413a1.cif
_cod_data_source_block           121219a1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7229366
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
Pt1 Pt 1.0000 0.0000 0.0000 0.01042(4) Uani 1 2 d SU
O1 O 0.8385(4) -0.07537(11) 0.09971(11) 0.0137(3) Uani 1 1 d U
O2 O 0.9289(4) 0.12913(11) 0.08063(11) 0.0136(3) Uani 1 1 d U
C1 C 0.4166(6) -0.19777(17) 0.20500(16) 0.0143(4) Uani 1 1 d U
C2 C 0.3132(6) -0.26404(17) 0.26301(18) 0.0170(5) Uani 1 1 d U
C3 C 0.3851(7) -0.24045(18) 0.36135(18) 0.0186(5) Uani 1 1 d U
C4 C 0.5631(6) -0.15085(18) 0.40131(17) 0.0171(5) Uani 1 1 d U
C5 C 0.6624(6) -0.08531(17) 0.34299(17) 0.0145(4) Uani 1 1 d U
C6 C 0.5908(6) -0.10588(16) 0.24338(16) 0.0125(4) Uani 1 1 d U
C7 C 0.7055(6) -0.03522(16) 0.18001(16) 0.0122(4) Uani 1 1 d U
C8 C 0.6653(6) 0.06380(16) 0.21232(16) 0.0131(4) Uani 1 1 d U
H8 H 0.5468 0.0821 0.2719 0.016 Uiso 1 1 calc R
C9 C 0.7856(6) 0.13809(16) 0.16397(16) 0.0119(4) Uani 1 1 d U
C10 C 0.7597(6) 0.24189(16) 0.21283(16) 0.0128(4) Uani 1 1 d U
C11 C 0.6381(6) 0.31060(17) 0.16231(17) 0.0153(4) Uani 1 1 d U
C12 C 0.6224(7) 0.40699(17) 0.20646(18) 0.0184(5) Uani 1 1 d U
C13 C 0.7297(7) 0.43783(17) 0.30213(19) 0.0203(5) Uani 1 1 d U
C14 C 0.8576(7) 0.37218(18) 0.35347(17) 0.0191(5) Uani 1 1 d U
C15 C 0.8683(6) 0.27596(17) 0.30908(17) 0.0156(4) Uani 1 1 d U
F1 F 0.3356(4) -0.22401(10) 0.11143(10) 0.0204(3) Uani 1 1 d U
F2 F 0.1370(4) -0.34981(10) 0.22421(11) 0.0250(3) Uani 1 1 d U
F3 F 0.2823(5) -0.30335(11) 0.41755(11) 0.0283(3) Uani 1 1 d U
F4 F 0.6426(4) -0.12919(12) 0.49588(10) 0.0267(3) Uani 1 1 d U
F5 F 0.8469(4) -0.00118(10) 0.38510(10) 0.0204(3) Uani 1 1 d U
F6 F 0.5240(4) 0.28461(10) 0.07096(10) 0.0216(3) Uani 1 1 d U
F7 F 0.4966(5) 0.47061(11) 0.15718(12) 0.0285(3) Uani 1 1 d U
F8 F 0.7105(5) 0.53052(11) 0.34517(12) 0.0310(4) Uani 1 1 d U
F9 F 0.9778(5) 0.40251(11) 0.44469(11) 0.0301(4) Uani 1 1 d U
F10 F 1.0036(4) 0.21532(10) 0.36135(10) 0.0225(3) Uani 1 1 d U
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'
O O 0.0106 0.0060 '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'
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
O2 Pt1 O2 180.0 2_755 .
O2 Pt1 O1 84.86(7) 2_755 .
O2 Pt1 O1 95.14(7) . .
O2 Pt1 O1 95.14(7) 2_755 2_755
O2 Pt1 O1 84.86(7) . 2_755
O1 Pt1 O1 180.0 . 2_755
C7 O1 Pt1 122.31(14) . .
C9 O2 Pt1 122.11(14) . .
F1 C1 C2 117.2(2) . .
F1 C1 C6 121.0(2) . .
C2 C1 C6 121.7(2) . .
F2 C2 C3 120.0(2) . .
F2 C2 C1 120.0(2) . .
C3 C2 C1 120.0(2) . .
F3 C3 C2 120.3(2) . .
F3 C3 C4 120.0(2) . .
C2 C3 C4 119.7(2) . .
F4 C4 C5 120.5(2) . .
F4 C4 C3 119.7(2) . .
C5 C4 C3 119.8(2) . .
F5 C5 C4 117.1(2) . .
F5 C5 C6 120.5(2) . .
C4 C5 C6 122.3(2) . .
C5 C6 C1 116.5(2) . .
C5 C6 C7 122.2(2) . .
C1 C6 C7 121.3(2) . .
O1 C7 C8 127.1(2) . .
O1 C7 C6 113.49(19) . .
C8 C7 C6 119.4(2) . .
C7 C8 C9 125.3(2) . .
O2 C9 C8 127.5(2) . .
O2 C9 C10 113.43(19) . .
C8 C9 C10 119.0(2) . .
C15 C10 C11 116.6(2) . .
C15 C10 C9 122.1(2) . .
C11 C10 C9 121.2(2) . .
F6 C11 C12 117.7(2) . .
F6 C11 C10 120.9(2) . .
C12 C11 C10 121.4(2) . .
F7 C12 C13 119.6(2) . .
F7 C12 C11 120.1(2) . .
C13 C12 C11 120.3(2) . .
F8 C13 C12 120.4(2) . .
F8 C13 C14 119.9(2) . .
C12 C13 C14 119.7(2) . .
F9 C14 C15 120.5(2) . .
F9 C14 C13 120.0(2) . .
C15 C14 C13 119.5(2) . .
F10 C15 C14 117.3(2) . .
F10 C15 C10 120.2(2) . .
C14 C15 C10 122.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O2 1.9868(16) 2_755
Pt1 O2 1.9868(16) .
Pt1 O1 1.9875(16) .
Pt1 O1 1.9875(16) 2_755
O1 C7 1.284(3) .
O2 C9 1.281(3) .
C1 F1 1.329(3) .
C1 C2 1.389(3) .
C1 C6 1.402(3) .
C2 F2 1.337(3) .
C2 C3 1.385(3) .
C3 F3 1.334(3) .
C3 C4 1.386(3) .
C4 F4 1.338(3) .
C4 C5 1.381(3) .
C5 F5 1.344(3) .
C5 C6 1.401(3) .
C6 C7 1.500(3) .
C7 C8 1.399(3) .
C8 C9 1.400(3) .
C9 C10 1.501(3) .
C10 C15 1.397(3) .
C10 C11 1.403(3) .
C11 F6 1.328(3) .
C11 C12 1.385(3) .
C12 F7 1.340(3) .
C12 C13 1.383(4) .
C13 F8 1.336(3) .
C13 C14 1.384(4) .
C14 F9 1.338(3) .
C14 C15 1.381(3) .
C15 F10 1.349(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Pt1 O1 C7 -173.76(17) 2_755
O2 Pt1 O1 C7 6.24(17) .
O1 Pt1 O1 C7 -24(14) 2_755
O2 Pt1 O2 C9 -12(15) 2_755
O1 Pt1 O2 C9 -5.58(17) .
O1 Pt1 O2 C9 174.42(17) 2_755
F1 C1 C2 F2 -0.5(3) .
C6 C1 C2 F2 177.9(2) .
F1 C1 C2 C3 -179.1(2) .
C6 C1 C2 C3 -0.7(4) .
F2 C2 C3 F3 0.6(3) .
C1 C2 C3 F3 179.2(2) .
F2 C2 C3 C4 -179.1(2) .
C1 C2 C3 C4 -0.5(4) .
F3 C3 C4 F4 2.3(3) .
C2 C3 C4 F4 -178.0(2) .
F3 C3 C4 C5 -178.8(2) .
C2 C3 C4 C5 0.9(4) .
F4 C4 C5 F5 1.4(3) .
C3 C4 C5 F5 -177.5(2) .
F4 C4 C5 C6 178.7(2) .
C3 C4 C5 C6 -0.2(4) .
F5 C5 C6 C1 176.2(2) .
C4 C5 C6 C1 -1.0(3) .
F5 C5 C6 C7 -1.6(3) .
C4 C5 C6 C7 -178.8(2) .
F1 C1 C6 C5 179.7(2) .
C2 C1 C6 C5 1.4(3) .
F1 C1 C6 C7 -2.4(3) .
C2 C1 C6 C7 179.3(2) .
Pt1 O1 C7 C8 -2.7(3) .
Pt1 O1 C7 C6 178.25(13) .
C5 C6 C7 O1 138.3(2) .
C1 C6 C7 O1 -39.5(3) .
C5 C6 C7 C8 -40.9(3) .
C1 C6 C7 C8 141.4(2) .
O1 C7 C8 C9 -4.0(4) .
C6 C7 C8 C9 175.0(2) .
Pt1 O2 C9 C8 1.3(3) .
Pt1 O2 C9 C10 179.61(13) .
C7 C8 C9 O2 4.8(4) .
C7 C8 C9 C10 -173.4(2) .
O2 C9 C10 C15 -133.5(2) .
C8 C9 C10 C15 45.0(3) .
O2 C9 C10 C11 43.9(3) .
C8 C9 C10 C11 -137.6(2) .
C15 C10 C11 F6 -178.9(2) .
C9 C10 C11 F6 3.5(3) .
C15 C10 C11 C12 -0.8(3) .
C9 C10 C11 C12 -178.4(2) .
F6 C11 C12 F7 -0.2(3) .
C10 C11 C12 F7 -178.4(2) .
F6 C11 C12 C13 178.5(2) .
C10 C11 C12 C13 0.4(4) .
F7 C12 C13 F8 -0.4(4) .
C11 C12 C13 F8 -179.2(2) .
F7 C12 C13 C14 179.6(2) .
C11 C12 C13 C14 0.8(4) .
F8 C13 C14 F9 -3.1(4) .
C12 C13 C14 F9 176.9(2) .
F8 C13 C14 C15 178.5(2) .
C12 C13 C14 C15 -1.6(4) .
F9 C14 C15 F10 0.0(3) .
C13 C14 C15 F10 178.4(2) .
F9 C14 C15 C10 -177.4(2) .
C13 C14 C15 C10 1.1(4) .
C11 C10 C15 F10 -177.1(2) .
C9 C10 C15 F10 0.4(3) .
C11 C10 C15 C14 0.1(3) .
C9 C10 C15 C14 177.6(2) .
