Atomically precise structures of Pt<sub>2</sub>(S-Adam)<sub>4</sub>(PPh<sub>3</sub>)<sub>2</sub> complexes and catalytic application in propane dehydrogenation.
Lin, Xinzhang; Zhang, Junying; Tang, Jie; Yang, Yang; Liu, Chao; Huang, Jiahui; Nanoscale 14 (2022) 2482–2489; doi:10.1039/d1nr07286b

data_1565933
_publ_section_title
;
 Atomically precise structures of
 Pt<sub>2</sub>(S-Adam)<sub>4</sub>(PPh<sub>3</sub>)<sub>2</sub> complexes
 and catalytic application in propane dehydrogenation.
;
_journal_issue                   6
_journal_name_full               Nanoscale
_journal_page_first              2482
_journal_page_last               2489
_journal_paper_doi               10.1039/d1nr07286b
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C76 H90 P2 Pt2 S4'
_chemical_formula_sum            'C76 H90 P2 Pt2 S4'
_chemical_formula_weight         1583.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                62.656(18)
_cell_angle_beta                 63.186(19)
_cell_angle_gamma                69.974(17)
_cell_formula_units_Z            1
_cell_length_a                   13.016(2)
_cell_length_b                   13.366(3)
_cell_length_c                   14.337(2)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3890
_cell_measurement_theta_min      3.3770
_cell_volume                     1948.3(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.849
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.367
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3874
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr07286b2.cif
_cod_data_source_block           lxz181229
_cod_depositor_comments
'Adding full bibliography for 1565931--1565933.cif.'
_cod_database_code               1565933
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-C8 = C5-C9
 1.52 with sigma of 0.005
3. Rigid bond restraints
 C30, C31, C35, C36, C13, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C12, C15, C16, C33, C38, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C13(H13), C15(H15), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              87383
_shelx_fab_checksum              15236
_olex2_submission_special_instructions 'No special instructions were received'