Selective binding of benzenediol derivatives by simultaneous non-covalent interactions in bis-Pt(II) aza-aromatic host‒guest system
Trokowski, Robert; Akine, Shigehisa; Nabeshima, Tatsuya; Dalton Transactions  (2009) 10359–10366; doi:10.1039/b911602h

data_7002879
_publ_section_title
;
 Selective binding of benzenediol derivatives by simultaneous
 non-covalent interactions in bis-Pt(II) aza-aromatic host--guest
 system
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10359
_journal_page_last               10366
_journal_paper_doi               10.1039/b911602h
_journal_year                    2009
_chemical_formula_moiety         C86H94B4F16N8O11Pt2S5
_chemical_formula_sum            'C86 H94 B4 F16 N8 O11 Pt2 S5'
_chemical_formula_weight         2313.41
_chemical_name_common
(C32H22N4)2Pt2(BF4)4(C6H6O2)(Me2SO)5(C6H6)(H2O)3.5
_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                115.363(12)
_cell_angle_beta                 93.652(13)
_cell_angle_gamma                100.697(10)
_cell_formula_units_Z            1
_cell_length_a                   10.383(2)
_cell_length_b                   16.982(5)
_cell_length_c                   18.087(6)
_cell_measurement_reflns_used    26698
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.10
_cell_volume                     2794.6(14)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26698
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.074
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12136
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1463P)^2^+9.4561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                10296
_reflns_number_total             12136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911602h.txt
_cod_data_source_block           1-ortho-BF4
_cod_original_cell_volume        2794.8(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002879