Solid-State and Solution Metallophilic Aggregation of a Cationic [Pt(NCN)L](+) Cyclometalated Complex.
Sivchik, Vasily V.; Grachova, Elena V.; Melnikov, Alexei S.; Smirnov, Sergey N.; Ivanov, Alexander Yu; Hirva, Pipsa; Tunik, Sergey P.; Koshevoy, Igor O.; Inorganic chemistry 55 (2016) 3351–3363; doi:10.1021/acs.inorgchem.5b02713

data_4347086
_publ_section_title
;
 Solid-State and Solution Metallophilic Aggregation of a Cationic
 [Pt(NCN)L](+) Cyclometalated Complex.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3351
_journal_page_last               3363
_journal_paper_doi               10.1021/acs.inorgchem.5b02713
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 N3 Pt, F6 P'
_chemical_formula_sum            'C18 H14 F6 N3 P Pt'
_chemical_formula_weight         612.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8452(11)
_cell_length_b                   22.312(3)
_cell_length_c                   25.991(4)
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.52
_cell_volume                     3969.0(10)
_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.4.01 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      280(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0704
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    7.215
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+58.0960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5768
_reflns_number_total             8664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02713_si_002.cif
_cod_data_source_block           2PF6280
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347086
_shelx_estimated_absorpt_t_min   0.181
_shelx_estimated_absorpt_t_max   0.701
_shelxl_version_number           2014/6
_shelx_res_checksum              65733
_shelx_hkl_checksum              10304
_shelx_fab_checksum              20177