Synthesis, Ion Recognition Ability, and Metal-Assisted Aggregation Behavior of Dinuclear Metallohosts Having a Bis(Saloph) Macrocyclic Ligand.
Akine, Shigehisa; Utsuno, Fumihiko; Piao, Shunjin; Orita, Hideo; Tsuzuki, Seiji; Nabeshima, Tatsuya; Inorganic chemistry 55 (2016) 810–821; doi:10.1021/acs.inorgchem.5b02288

data_4344543
_publ_section_title
;
 Synthesis, Ion Recognition Ability, and Metal-Assisted Aggregation
 Behavior of Dinuclear Metallohosts Having a Bis(Saloph) Macrocyclic
 Ligand.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              810
_journal_page_last               821
_journal_paper_doi               10.1021/acs.inorgchem.5b02288
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         C44H36N4O8Pd2S2
_chemical_formula_sum            'C44 H36 N4 O8 Pd2 S2'
_chemical_formula_weight         1025.69
_chemical_name_common            '[LPd2]_2DMSO'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9893(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7324(6)
_cell_length_b                   15.3932(7)
_cell_length_c                   11.6479(7)
_cell_measurement_temperature    120(2)
_cell_volume                     1910.00(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17672
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.6639
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+3.8852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3335
_reflns_number_total             4159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02288_si_004.cif
_cod_data_source_block           uts122
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4344543