#------------------------------------------------------------------------------
#$Date: 2019-09-03 03:08:05 +0300 (Tue, 03 Sep 2019) $
#$Revision: 217923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124099.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_7124099
loop_
_publ_author_name
'Chen, Ruru'
'Cao, Minna'
'Wang, Jin-Yun'
'Li, Hongfang'
'Cao, Rong'
_publ_section_title
;
 Decamethylcucurbit[5]uril based Supramolecular Assemblies as Efficient
 Electrocatalysts for Oxygen Reduction Reaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05899K
_journal_year                    2019
_chemical_formula_moiety         '0.5(C80 Cl12 N40 O20 Pt2 Rb4), O2'
_chemical_formula_sum            'C40 Cl6 N20 O12 Pt Rb2'
_chemical_formula_weight         1531.32
_chemical_name_common            RbPtMe10CB[5]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-02 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.75130(10)
_cell_length_b                   16.67130(10)
_cell_length_c                   21.8623(2)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3
_cell_measurement_theta_min      4.0
_cell_volume                     5354.68(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  supernova
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.306
_diffrn_reflns_theta_min         4.011
_exptl_absorpt_coefficient_mu    10.513
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+66.8610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5149
_reflns_number_total             5328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05899k2.cif
_cod_data_source_block           RbPtMe10CB[5]
_cod_database_code               7124099
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 1.000000 0.500000 0.500000 0.00466(9) Uani 1 2 d S T P
Rb1 Rb 0.74277(3) 0.48359(2) 0.36708(2) 0.01325(11) Uani 1 1 d . . .
Cl1 Cl 0.88645(6) 0.40286(5) 0.48772(4) 0.01088(19) Uani 1 1 d . . .
Cl2 Cl 0.89790(6) 0.59660(5) 0.46009(4) 0.01131(19) Uani 1 1 d . . .
Cl3 Cl 0.95790(7) 0.52612(6) 0.59815(4) 0.01177(19) Uani 1 1 d . . .
O4 O 0.23232(19) 0.43197(16) 0.25794(12) 0.0093(5) Uani 1 1 d . . .
O1 O 0.72410(19) 0.60947(16) 0.27819(12) 0.0088(5) Uani 1 1 d . . .
O5 O 0.32614(18) 0.32130(17) 0.16580(13) 0.0098(5) Uani 1 1 d . . .
O2 O 0.61793(18) 0.61781(17) 0.39257(13) 0.0102(6) Uani 1 1 d . . .
O3 O 0.58203(18) 0.43246(17) 0.42032(12) 0.0090(5) Uani 1 1 d . . .
N5 N 0.6112(2) 0.69665(19) 0.23995(14) 0.0063(6) Uani 1 1 d . . .
N2 N 0.4346(2) 0.4792(2) 0.41799(15) 0.0068(6) Uani 1 1 d . . .
N8 N 0.3171(2) 0.3527(2) 0.32824(15) 0.0084(6) Uani 1 1 d . . .
N3 N 0.4615(2) 0.6181(2) 0.39183(15) 0.0073(6) Uani 1 1 d . . .
N1 N 0.4575(2) 0.3510(2) 0.39587(15) 0.0080(6) Uani 1 1 d . . .
N9 N 0.3916(2) 0.2685(2) 0.25681(15) 0.0080(6) Uani 1 1 d . . .
N7 N 0.2939(2) 0.4801(2) 0.35179(15) 0.0070(6) Uani 1 1 d . . .
N6 N 0.6802(2) 0.6197(2) 0.17455(15) 0.0073(6) Uani 1 1 d . . .
C17 C 0.3124(3) 0.2816(2) 0.29049(18) 0.0074(7) Uani 1 1 d . . .
N10 N 0.4697(2) 0.2637(2) 0.17459(14) 0.0079(6) Uani 1 1 d . . .
N4 N 0.5257(2) 0.7020(2) 0.33031(15) 0.0071(6) Uani 1 1 d . . .
C16 C 0.2770(2) 0.4231(2) 0.30732(17) 0.0065(7) Uani 1 1 d . . .
C12 C 0.3583(3) 0.3575(2) 0.39149(17) 0.0057(7) Uani 1 1 d . . .
C19 C 0.4457(3) 0.1387(2) 0.30146(19) 0.0111(8) Uani 1 1 d . . .
C9 C 0.4589(3) 0.5592(2) 0.43997(17) 0.0076(7) Uani 1 1 d . . .
C2 C 0.6761(2) 0.6380(2) 0.23547(17) 0.0056(7) Uani 1 1 d . . .
C10 C 0.5002(3) 0.4222(2) 0.41135(17) 0.0062(7) Uiso 1 1 d . . .
C3 C 0.5700(2) 0.7234(2) 0.18012(17) 0.0060(7) Uani 1 1 d . . .
C7 C 0.3841(3) 0.6658(2) 0.36630(17) 0.0058(7) Uani 1 1 d . . .
C20 C 0.3894(3) 0.2888(2) 0.19592(18) 0.0071(7) Uani 1 1 d . . .
C6 C 0.5429(3) 0.6428(2) 0.37323(17) 0.0073(7) Uani 1 1 d . . .
C13 C 0.3421(3) 0.4488(2) 0.40834(17) 0.0057(7) Uani 1 1 d . . .
C18 C 0.4711(2) 0.2218(2) 0.27886(16) 0.0058(7) Uani 1 1 d . . .
C15 C 0.3157(3) 0.2964(2) 0.43272(19) 0.0120(8) Uani 1 1 d . . .
C11 C 0.5104(3) 0.2786(2) 0.38829(17) 0.0082(7) Uani 1 1 d . . .
C5 C 0.5992(3) 0.7351(2) 0.29839(17) 0.0071(7) Uani 1 1 d . . .
C1 C 0.7446(3) 0.5601(2) 0.15580(18) 0.0076(7) Uani 1 1 d . . .
C8 C 0.3365(3) 0.7081(2) 0.41659(18) 0.0103(8) Uani 1 1 d . . .
C4 C 0.5846(3) 0.8127(2) 0.17004(18) 0.0099(8) Uani 1 1 d . . .
C14 C 0.2885(3) 0.4622(2) 0.46355(18) 0.0095(8) Uani 1 1 d . . .
O0AA O 0.5264(10) 0.4846(7) 0.2620(9) 0.158(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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
Cl1 Pt1 Cl1 180.00(3) 5_766 .
Cl1 Pt1 Cl3 90.71(3) 5_766 .
Cl1 Pt1 Cl3 89.29(3) 5_766 5_766
Cl1 Pt1 Cl3 90.71(3) . 5_766
Cl2 Pt1 Cl1 90.20(3) . .
Cl2 Pt1 Cl1 89.80(3) . 5_766
Cl2 Pt1 Cl1 90.20(3) 5_766 5_766
Cl2 Pt1 Cl1 89.80(3) 5_766 .
Cl2 Pt1 Cl2 180.00(4) 5_766 .
Cl2 Pt1 Cl3 89.94(3) . .
Cl2 Pt1 Cl3 90.06(3) 5_766 .
Cl2 Pt1 Cl3 89.94(3) 5_766 5_766
Cl2 Pt1 Cl3 90.06(3) . 5_766
Cl3 Pt1 Cl1 89.29(3) . .
Cl3 Pt1 Cl3 180.00(4) . 5_766
Cl2 Rb1 Cl1 56.33(2) . .
O4 Rb1 Cl1 118.25(6) 2_655 .
O4 Rb1 Cl2 125.14(6) 2_655 .
O4 Rb1 O5 64.67(8) 2_655 2_655
O4 Rb1 O2 121.86(8) 2_655 .
O1 Rb1 Cl1 144.08(6) . .
O1 Rb1 Cl2 91.02(6) . .
O1 Rb1 O4 65.94(8) . 2_655
O1 Rb1 O5 119.80(8) . 2_655
O1 Rb1 O2 63.42(8) . .
O1 Rb1 O3 117.55(8) . .
O5 Rb1 Cl1 90.17(6) 2_655 .
O5 Rb1 Cl2 146.32(6) 2_655 .
O5 Rb1 O2 121.84(8) 2_655 .
O2 Rb1 Cl1 119.33(6) . .
O2 Rb1 Cl2 82.48(6) . .
O3 Rb1 Cl1 92.68(6) . .
O3 Rb1 Cl2 116.69(6) . .
O3 Rb1 O4 118.11(8) . 2_655
O3 Rb1 O5 63.07(8) . 2_655
O3 Rb1 O2 66.40(8) . .
Pt1 Cl1 Rb1 101.54(3) . .
Pt1 Cl2 Rb1 102.39(3) . .
C16 O4 Rb1 139.4(2) . 2_655
C2 O1 Rb1 145.4(2) . .
C20 O5 Rb1 140.1(3) . 2_655
C6 O2 Rb1 138.3(2) . .
C10 O3 Rb1 145.2(2) . .
C2 N5 C3 112.9(3) . .
C2 N5 C5 121.0(3) . .
C5 N5 C3 125.3(3) . .
C9 N2 C13 124.7(3) . .
C10 N2 C9 121.0(3) . .
C10 N2 C13 113.9(3) . .
C17 N8 C12 125.4(3) . .
C16 N8 C17 121.0(3) . .
C16 N8 C12 113.5(3) . .
C9 N3 C7 125.4(3) . .
C6 N3 C9 120.2(3) . .
C6 N3 C7 113.6(3) . .
C10 N1 C12 112.8(3) . .
C10 N1 C11 120.5(3) . .
C11 N1 C12 126.7(3) . .
C17 N9 C18 125.1(3) . .
C20 N9 C17 120.3(3) . .
C20 N9 C18 113.8(3) . .
C16 N7 C13 113.3(3) . .
C16 N7 C1 120.8(3) . 2_655
C1 N7 C13 125.4(3) 2_655 .
C2 N6 C7 113.2(3) . 2_655
C2 N6 C1 120.7(3) . .
C1 N6 C7 126.1(3) . 2_655
N8 C17 N9 114.5(3) . .
C20 N10 C18 112.9(3) . 2_655
C20 N10 C11 121.4(3) . 2_655
C11 N10 C18 125.7(3) 2_655 2_655
C6 N4 C3 113.7(3) . 2_655
C6 N4 C5 120.2(3) . .
C5 N4 C3 126.0(3) . 2_655
O4 C16 N8 125.4(4) . .
O4 C16 N7 126.5(4) . .
N7 C16 N8 108.1(3) . .
N8 C12 N1 112.7(3) . .
N8 C12 C13 102.3(3) . .
N8 C12 C15 111.3(3) . .
N1 C12 C13 103.0(3) . .
N1 C12 C15 111.9(3) . .
C15 C12 C13 115.0(3) . .
N3 C9 N2 114.0(3) . .
O1 C2 N5 125.6(3) . .
O1 C2 N6 125.8(4) . .
N6 C2 N5 108.5(3) . .
O3 C10 N2 125.8(4) . .
O3 C10 N1 125.9(3) . .
N2 C10 N1 108.2(3) . .
N5 C3 C7 102.7(3) . 2_655
N5 C3 C4 112.0(3) . .
N4 C3 N5 112.6(3) 2_655 .
N4 C3 C7 102.4(3) 2_655 2_655
N4 C3 C4 111.4(3) 2_655 .
C4 C3 C7 115.1(3) . 2_655
N3 C7 N6 112.9(3) . 2_655
N3 C7 C3 102.1(3) . 2_655
N3 C7 C8 111.7(3) . .
N6 C7 C3 102.6(3) 2_655 2_655
N6 C7 C8 111.6(3) 2_655 .
C8 C7 C3 115.5(3) . 2_655
O5 C20 N9 125.8(4) . .
O5 C20 N10 126.3(4) . .
N9 C20 N10 107.9(3) . .
O2 C6 N3 126.0(4) . .
O2 C6 N4 126.1(4) . .
N3 C6 N4 107.9(3) . .
N2 C13 N7 112.1(3) . .
N2 C13 C12 102.1(3) . .
N2 C13 C14 112.5(3) . .
N7 C13 C12 102.6(3) . .
N7 C13 C14 111.7(3) . .
C14 C13 C12 115.2(3) . .
N9 C18 N10 113.0(3) . 2_655
N9 C18 C19 112.2(3) . .
N9 C18 C18 102.2(3) . 2_655
N10 C18 C19 110.9(3) 2_655 .
N10 C18 C18 103.0(3) 2_655 2_655
C19 C18 C18 115.0(2) . 2_655
N10 C11 N1 113.9(3) 2_655 .
N4 C5 N5 114.2(3) . .
N7 C1 N6 113.5(3) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl1 2.3279(9) .
Pt1 Cl1 2.3279(9) 5_766
Pt1 Cl2 2.3210(9) .
Pt1 Cl2 2.3210(9) 5_766
Pt1 Cl3 2.3280(9) 5_766
Pt1 Cl3 2.3279(9) .
Rb1 Cl1 3.5007(10) .
Rb1 Cl2 3.4763(11) .
Rb1 O4 2.920(3) 2_655
Rb1 O1 2.857(3) .
Rb1 O5 2.956(3) 2_655
Rb1 O2 2.982(3) .
Rb1 O3 2.864(3) .
O4 Rb1 2.920(3) 2_655
O4 C16 1.222(5) .
O1 C2 1.217(5) .
O5 Rb1 2.956(3) 2_655
O5 C20 1.219(5) .
O2 C6 1.222(5) .
O3 C10 1.218(5) .
N5 C2 1.379(5) .
N5 C3 1.461(5) .
N5 C5 1.454(5) .
N2 C9 1.452(5) .
N2 C10 1.372(5) .
N2 C13 1.453(5) .
N8 C17 1.444(5) .
N8 C16 1.374(5) .
N8 C12 1.462(5) .
N3 C9 1.442(5) .
N3 C7 1.461(5) .
N3 C6 1.366(5) .
N1 C12 1.462(5) .
N1 C10 1.372(5) .
N1 C11 1.456(5) .
N9 C17 1.452(5) .
N9 C20 1.371(5) .
N9 C18 1.453(5) .
N7 C16 1.366(5) .
N7 C13 1.466(5) .
N7 C1 1.453(5) 2_655
N6 C2 1.373(5) .
N6 C7 1.461(5) 2_655
N6 C1 1.460(5) .
N10 C20 1.377(5) .
N10 C18 1.458(5) 2_655
N10 C11 1.453(5) 2_655
N4 C3 1.455(5) 2_655
N4 C6 1.369(5) .
N4 C5 1.450(5) .
C12 C13 1.589(5) .
C12 C15 1.531(5) .
C19 C18 1.529(5) .
C3 N4 1.455(5) 2_655
C3 C7 1.592(5) 2_655
C3 C4 1.523(5) .
C7 N6 1.461(5) 2_655
C7 C3 1.592(5) 2_655
C7 C8 1.528(5) .
C13 C14 1.518(5) .
C18 N10 1.458(5) 2_655
C18 C18 1.585(7) 2_655
C11 N10 1.453(5) 2_655
C1 N7 1.453(5) 2_655
O0AA O0AA 0.90(2) 2_655
