Paramagnetic One-Dimensional Chains Comprised of Trinuclear Pt-Cu-Pt and Paddlewheel Dirhodium Complexes with Metal-Metal Bonds
Kazuhiro Uemura; Masahiro Ebihara; Inorganic Chemistry 52 (2013) 5535–5550; doi:10.1021/ic400470g

data_4334774
_publ_section_title
;
 Paramagnetic One-Dimensional Chains Comprised of Trinuclear Pt-Cu-Pt and
 Paddlewheel Dirhodium Complexes with Metal-Metal Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5535
_journal_page_last               5550
_journal_paper_doi               10.1021/ic400470g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C28 H64 Cu F12 N8 O12 P2 Pt2 Rh2'
_chemical_formula_weight         1654.35
_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
_cell_angle_alpha                113.200(4)
_cell_angle_beta                 99.391(2)
_cell_angle_gamma                108.533(4)
_cell_formula_units_Z            1
_cell_length_a                   11.259(5)
_cell_length_b                   11.690(6)
_cell_length_c                   12.126(6)
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.7573
_cell_measurement_theta_min      2.0901
_cell_volume                     1312.5(11)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10281
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_T_max  0.4430
_exptl_absorpt_correction_T_min  0.2465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       block
_exptl_crystal_F_000             797
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         6.198
_refine_diff_density_min         -4.685
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0601
_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/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                5023
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400470g_si_002_3.cif
_cod_data_source_block           4
_cod_database_code               4334774