Reversible formation and cleavage of Pt→Ag dative bonds in a pre-organized cavity of a luminescent heteropolynuclear platinum(ii) complex
Ueda, Misa; Horiuchi, Shinnosuke; Sakuda, Eri; Nakao, Yoshihide; Arikawa, Yasuhiro; Umakoshi, Keisuke; Chem. Commun.  (2017) –; doi:10.1039/C7CC03447D

data_7120208
_publ_section_title
;
 Reversible formation and cleavage of Pt\\rightarrow Ag dative bonds in a
 pre-organized cavity of a luminescent heteropolynuclear platinum(ii)
 complex
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03447D
_journal_year                    2017
_chemical_formula_moiety
'C82 H60 Ag3 B F4 N10 Pt2, 1.4(C H Cl3), 0.4(C6 H14)'
_chemical_formula_sum            'C85.8 H67 Ag3 B Cl4.2 F4 N10 Pt2'
_chemical_formula_weight         2187.63
_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_update_record
;
2017-03-02 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.594(2)
_cell_angle_beta                 101.990(2)
_cell_angle_gamma                100.392(2)
_cell_formula_units_Z            2
_cell_length_a                   14.001(2)
_cell_length_b                   16.562(3)
_cell_length_c                   20.395(4)
_cell_measurement_reflns_used    11195
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.62
_cell_volume                     4408.3(13)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33257
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        26.030
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_min         1.622
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.985
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2122.40
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.45
_refine_diff_density_min         -2.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     986
_refine_ls_number_reflns         16971
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0858P)^2^+63.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                13406
_reflns_number_total             16971
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc03447d2.cif
_cod_data_source_block           3a
_cod_original_cell_volume        4408.4(14)
_cod_database_code               7120208