Metal-involving halogen bond Ar–I⋯[dz2PtII] in a platinum acetylacetonate complex
Rozhkov, Anton V.; Ivanov, Daniil M.; Novikov, Alexander S.; Ananyev, Ivan V.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.; CrystEngComm 22 (2020) 554–563; doi:10.1039/C9CE01568J

data_7235207
_publ_section_title
;
 Metal-involving halogen bond Ar--I&#x22EF;[dz2PtII] in a platinum
 acetylacetonate complex
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              554
_journal_page_last               563
_journal_paper_doi               10.1039/C9CE01568J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82
_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
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2003(4)
_cell_length_b                   17.9075(7)
_cell_length_c                   7.4507(3)
_cell_measurement_reflns_used    388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1603.40(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    10.213
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.2821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             4679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ce01568j2.cif
_cod_data_source_block           250
_cod_depositor_comments
;Adding full bibliography for 7235207--7235212.cif.

 Adding full bibliography for 7235207--7235212.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235207
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.484
_shelxl_version_number           2014/6
_shelx_res_checksum              54289