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_1570980
_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         'C66 H44 N10 Pt4, 2(C32 H12 B F24)'
_chemical_formula_sum            'C130 H68 B2 F48 N10 Pt4'
_chemical_formula_weight         3483.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 102.157(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.877(4)
_cell_length_b                   19.7175(19)
_cell_length_c                   16.623(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.42
_cell_volume                     12136(2)
_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 0.950
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.136
_refine_diff_density_max         2.322
_refine_diff_density_min         -2.925
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         15218
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+304.5408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12425
_reflns_number_total             15218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06941a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1570980--1570983.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570980
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.322
_shelx_estimated_absorpt_t_max   0.566
_shelx_res_checksum              87650