Cyanido-bridged diplatinum(ii) complexes: ligand and solvent effect on aggregation and luminescence.
Khistiaeva, Viktoria V.; Buss, Stefan; Eskelinen, Toni; Hirva, Pipsa; Kinnunen, Niko; Friedel, Joshua; Kletsch, Lukas; Klein, Axel; Strassert, Cristian A.; Koshevoy, Igor O.; Chemical science 15 (2024) 4005–4018; doi:10.1039/d3sc06941a

data_1570982
_publ_section_title
;
 Cyanido-bridged diplatinum(ii) complexes: ligand and solvent effect on
 aggregation and luminescence.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4005
_journal_page_last               4018
_journal_paper_doi               10.1039/d3sc06941a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C32 H12 B F24, 2(C20.50 H15 N4.50 Pt), C H2 Cl2'
_chemical_formula_sum            'C74 H44 B Cl2 F24 N9 Pt2'
_chemical_formula_weight         1987.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                63.426(2)
_cell_angle_beta                 78.863(2)
_cell_angle_gamma                73.683(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8326(5)
_cell_length_b                   18.8796(9)
_cell_length_c                   20.8423(11)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      3.29
_cell_volume                     3647.4(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            110532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.000
_diffrn_reflns_theta_min         1.965
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.703
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         32025
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+3.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25877
_reflns_number_total             32025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06941a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1570980--1570983.cif.'
_cod_database_code               1570982
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.165
_shelx_estimated_absorpt_t_max   0.675
_shelx_res_checksum              72260