Isolation and Characterization of Tetranuclear Pt–Fe—Fe–Pt Intermediate en Route to the Trinuclear Pt–Fe–Pt Cluster
Uemura, Kazuhiro; Taoka, Masahiro; Dalton Trans.  (2017) –; doi:10.1039/C7DT02583A

data_7044303
_publ_section_title
;
 Isolation and Characterization of Tetranuclear Pt--Fe---Fe--Pt
 Intermediate en Route to the Trinuclear Pt--Fe--Pt Cluster
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02583A
_journal_year                    2017
_chemical_formula_sum            'C24 H64 Cl2 Fe2 N8 O16 Pt2'
_chemical_formula_weight         1293.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2017/1
_audit_update_record
;
2017-08-22 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                74.524(15)
_cell_angle_beta                 79.375(16)
_cell_angle_gamma                69.606(13)
_cell_formula_units_Z            2
_cell_length_a                   12.271(3)
_cell_length_b                   12.820(3)
_cell_length_c                   18.976(5)
_cell_measurement_reflns_used    6631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7573
_cell_measurement_theta_min      2.0558
_cell_volume                     2682.8(12)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CRYSTALCLEAR
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21054
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    5.884
_exptl_absorpt_correction_T_max  0.5905
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12135
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0621
_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/[\s^2^(Fo^2^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6769
_reflns_number_total             12135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02583a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2683.0(12)
_cod_database_code               7044303
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.591
_shelx_res_checksum              6963
_shelx_fab_checksum              77535