#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:45:07 +0300 (Sat, 06 May 2017) $
#$Revision: 196331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/53/1545361.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_1545361
loop_
_publ_author_name
'Sørensen, Mikkel A.'
'Weihe, Høgni'
'Vinum, Morten G.'
'Mortensen, Jesper S.'
'Doerrer, Linda H.'
'Bendix, Jesper'
_publ_section_title
;
 Imposing high-symmetry and tuneable geometry on lanthanide centres with
 chelating Pt and Pd metalloligands
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3566
_journal_paper_doi               10.1039/C7SC00135E
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C16 H24 Gd O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Gd O8 P Pt2 S8'
_chemical_formula_weight         1487.70
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6662(5)
_cell_length_b                   12.6662(5)
_cell_length_c                   15.1584(6)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.64
_cell_volume                     2431.90(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48108
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.508
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8848.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0315
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.4634
_refine_diff_density_min         -0.8148
_refine_diff_density_rms         0.1694
_refine_ls_d_res_high            0.7402
_refine_ls_d_res_low             8.9564
_refine_ls_goodness_of_fit_ref   1.0535
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0535
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+1.9032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2776
_reflns_number_total             3157
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7sc00135e2.cif
_cod_data_source_block           2Gd-LT
_cod_depositor_comments
'Adding full bibliography for 1545338--1545364.cif.'
_cod_database_code               1545361
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C7(H7), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_olex2_date_sample_data_collection 01.09.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.75 0.75 0.375278(10) 0.01291(5) Uani 1.000000 4 S T P
Pt2 Pt 0.75 0.75 -0.103894(11) 0.01374(5) Uani 1.000000 4 S T P
S1 S 0.59941(5) 0.85451(5) 0.37348(3) 0.01672(11) Uani 1.000000 1 . . .
S2 S 0.57019(5) 0.71592(5) -0.10373(4) 0.01912(12) Uani 1.000000 1 . . .
P1 P 0.75 0.25 0.5 0.0165(2) Uani 1.000000 4 S T P
Gd1 Gd 0.75 0.75 0.134097(13) 0.01106(5) Uani 1.000000 4 S T P
C3 C 0.54639(18) 0.66608(18) -0.00051(15) 0.0167(5) Uani 1.000000 1 . . .
C5 C 0.72948(18) 0.36184(18) 0.56986(15) 0.0185(5) Uani 1.000000 1 . . .
C1 C 0.54912(18) 0.83475(17) 0.26942(14) 0.0153(4) Uani 1.000000 1 . . .
C6 C 0.6668(2) 0.3506(2) 0.64527(15) 0.0242(5) Uani 1.000000 1 . . .
H6 H 0.6357(2) 0.2843(2) 0.65892(15) 0.0290(6) Uiso 1.000000 1 R . .
C2 C 0.4500(2) 0.8942(2) 0.24622(15) 0.0233(5) Uani 1.000000 1 . . .
H2a H 0.4233(8) 0.9306(11) 0.2987(3) 0.0349(8) Uiso 1.000000 1 GR . .
H2b H 0.4656(3) 0.9460(9) 0.2001(8) 0.0349(8) Uiso 1.000000 1 GR . .
H2c H 0.3965(5) 0.8445(3) 0.2248(10) 0.0349(8) Uiso 1.000000 1 GR . .
C10 C 0.77302(19) 0.45946(19) 0.54872(16) 0.0219(5) Uani 1.000000 1 . . .
H10 H 0.81557(19) 0.46742(19) 0.49754(16) 0.0263(6) Uiso 1.000000 1 R . .
C7 C 0.6503(2) 0.4365(2) 0.69977(17) 0.0308(6) Uani 1.000000 1 . . .
H7 H 0.6092(2) 0.4288(2) 0.75180(17) 0.0370(7) Uiso 1.000000 1 R . .
C4 C 0.4340(2) 0.6350(2) 0.01952(18) 0.0291(6) Uani 1.000000 1 . . .
H4a H 0.4072(5) 0.6782(10) 0.0683(8) 0.0437(9) Uiso 1.000000 1 GR . .
H4b H 0.3902(3) 0.6464(14) -0.0329(4) 0.0437(9) Uiso 1.000000 1 GR . .
H4c H 0.4316(3) 0.5603(4) 0.0362(12) 0.0437(9) Uiso 1.000000 1 GR . .
C9 C 0.7534(2) 0.5451(2) 0.60351(18) 0.0281(6) Uani 1.000000 1 . . .
H9 H 0.7815(2) 0.6124(2) 0.58908(18) 0.0337(7) Uiso 1.000000 1 R . .
C8 C 0.6931(2) 0.5331(2) 0.67891(17) 0.0301(6) Uani 1.000000 1 . . .
H8 H 0.6813(2) 0.5919(2) 0.71651(17) 0.0361(7) Uiso 1.000000 1 R . .
O2 O 0.61393(12) 0.65463(12) 0.05787(10) 0.0166(3) Uani 1.000000 1 . . .
O1 O 0.58924(12) 0.77694(12) 0.21264(10) 0.0161(3) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
S1 Pt1 S1 89.992(2) . 3_565
S1 Pt1 S1 178.65(3) 4_665 .
S1 Pt1 S1 89.992(2) 4_665 3_565
S1 Pt1 S1 178.65(3) 2_655 3_565
S1 Pt1 S1 89.992(2) 2_655 .
S1 Pt1 S1 89.992(2) 4_665 2_655
S2 Pt2 S2 179.88(3) . 4_665
S2 Pt2 S2 89.9999(7) 3_565 .
S2 Pt2 S2 89.9999(7) 3_565 4_665
S2 Pt2 S2 89.9999(7) 2_655 4_665
S2 Pt2 S2 179.88(3) 3_565 2_655
S2 Pt2 S2 89.9999(7) 2_655 .
C1 S1 Pt1 103.42(8) . 2_655
C3 S2 Pt2 104.02(8) . 4_665
C5 P1 C5 110.54(8) 7_656 .
C5 P1 C5 110.54(8) 6_666 4_655
C5 P1 C5 107.35(14) 4_655 .
C5 P1 C5 107.35(14) 7_656 6_666
C5 P1 C5 110.54(7) 6_666 .
C5 P1 C5 110.54(7) 7_656 4_655
O2 Gd1 O2 76.61(3) 2_655 4_665
O2 Gd1 O2 122.47(7) 3_565 2_655
O2 Gd1 O2 76.61(3) 3_565 .
O2 Gd1 O2 76.61(3) 2_655 .
O2 Gd1 O2 76.61(3) 3_565 4_665
O2 Gd1 O2 122.47(7) . 4_665
O1 Gd1 O2 73.01(5) 3_565 4_665
O1 Gd1 O2 140.63(5) 2_655 4_665
O1 Gd1 O2 72.49(5) 4_665 4_665
O1 Gd1 O2 140.63(5) 3_565 .
O1 Gd1 O2 72.49(5) 2_655 2_655
O1 Gd1 O2 141.41(5) 3_565 2_655
O1 Gd1 O2 140.63(5) 4_665 3_565
O1 Gd1 O2 72.49(5) 3_565 3_565
O1 Gd1 O2 73.01(5) 2_655 .
O1 Gd1 O2 141.41(5) . 4_665
O1 Gd1 O2 141.41(5) 2_655 3_565
O1 Gd1 O2 72.49(5) . .
O1 Gd1 O2 73.01(5) 4_665 2_655
O1 Gd1 O2 140.63(5) . 2_655
O1 Gd1 O2 73.01(5) . 3_565
O1 Gd1 O2 141.41(5) 4_665 .
O1 Gd1 O1 120.06(7) 2_655 3_565
O1 Gd1 O1 75.55(3) 4_665 2_655
O1 Gd1 O1 120.06(7) 4_665 .
O1 Gd1 O1 75.55(3) 2_655 .
O1 Gd1 O1 75.55(3) . 3_565
O1 Gd1 O1 75.55(3) 4_665 3_565
C4 C3 S2 116.48(17) . .
O2 C3 S2 125.00(18) . .
O2 C3 C4 118.5(2) . .
C6 C5 P1 119.07(18) . 7_656
C10 C5 P1 120.68(18) . 7_656
C10 C5 C6 120.2(2) . .
C2 C1 S1 116.78(16) . .
O1 C1 S1 124.84(17) . .
O1 C1 C2 118.4(2) . .
H6 C6 C5 120.19(14) . .
C7 C6 C5 119.6(2) . .
C7 C6 H6 120.19(16) . .
H2a C2 C1 109.5 . .
H2b C2 C1 109.5 . .
H2b C2 H2a 109.5 . .
H2c C2 C1 109.5 . .
H2c C2 H2a 109.5 . .
H2c C2 H2b 109.5 . .
H10 C10 C5 120.48(14) . .
C9 C10 C5 119.0(2) . .
C9 C10 H10 120.48(16) . .
H7 C7 C6 119.90(16) . .
C8 C7 C6 120.2(2) . .
C8 C7 H7 119.90(15) . .
H4a C4 C3 109.5 . .
H4b C4 C3 109.5 . .
H4b C4 H4a 109.5 . .
H4c C4 C3 109.5 . .
H4c C4 H4a 109.5 . .
H4c C4 H4b 109.5 . .
H9 C9 C10 119.75(16) . .
C8 C9 C10 120.5(2) . .
C8 C9 H9 119.75(15) . .
C9 C8 C7 120.4(2) . .
H8 C8 C7 119.82(15) . .
H8 C8 C9 119.82(15) . .
C3 O2 Gd1 141.28(15) . 4_665
C1 O1 Gd1 141.45(14) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.3219(6) 3_565
Pt1 S1 2.3219(6) 2_655
Pt1 S1 2.3219(6) .
Pt1 S1 2.3219(6) 4_665
Pt2 S2 2.3180(6) 4_665
Pt2 S2 2.3180(6) 2_655
Pt2 S2 2.3180(6) 3_565
Pt2 S2 2.3180(6) .
S1 C1 1.719(2) .
S2 C3 1.714(2) .
P1 C5 1.788(2) 4_655
P1 C5 1.788(2) 7_656
P1 C5 1.788(2) .
P1 C5 1.788(2) 6_666
Gd1 O2 2.4010(15) 4_665
Gd1 O2 2.4010(15) 2_655
Gd1 O2 2.4010(15) .
Gd1 O2 2.4010(15) 3_565
Gd1 O1 2.3833(15) 3_565
Gd1 O1 2.3833(15) 4_665
Gd1 O1 2.3833(15) .
Gd1 O1 2.3833(15) 2_655
C3 C4 1.508(3) .
C3 O2 1.239(3) .
C5 C6 1.399(3) .
C5 C10 1.391(3) .
C1 C2 1.506(3) .
C1 O1 1.239(3) .
C6 H6 0.9500 .
C6 C7 1.382(3) .
C2 H2a 0.9800 .
C2 H2b 0.9800 .
C2 H2c 0.9800 .
C10 H10 0.9500 .
C10 C9 1.388(4) .
C7 H7 0.9500 .
C7 C8 1.376(4) .
C4 H4a 0.9800 .
C4 H4b 0.9800 .
C4 H4c 0.9800 .
C9 H9 0.9500 .
C9 C8 1.383(4) .
C8 H8 0.9500 .
