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_7235209
_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         'C6 F3 I3, 2(C5 H7 O2 Pd0.5)'
_chemical_formula_sum            'C16 H14 F3 I3 O4 Pd'
_chemical_formula_weight         814.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.037(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.34010(10)
_cell_length_b                   16.4262(5)
_cell_length_c                   30.1450(11)
_cell_measurement_reflns_used    11405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0720
_cell_measurement_theta_min      3.5870
_cell_volume                     2146.06(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     45.00  80.00   1.00   60.00    --   16.06  38.00 -90.00   35
  2  \w      1.00  27.00   1.00   60.00    --  -14.18 -99.00  90.00   26
  3  \w    -89.00  17.00   1.00   60.00    --  -14.18 -77.00 -30.00  106
  4  \w     38.00 104.00   1.00   60.00    --   16.06 178.00-150.00   66
  5  \w    -19.00   7.00   1.00   60.00    --  -14.18 -99.00-180.00   26
  6  \w    -65.00   9.00   1.00   60.00    --  -14.18 -38.00-150.00   74
  7  \w     35.00  61.00   1.00   60.00    --   16.06 178.00-120.00   26
  8  \w      5.00  89.00   1.00   60.00    --   16.06  77.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076980000
_diffrn_orient_matrix_UB_12      -0.0217007000
_diffrn_orient_matrix_UB_13      -0.0203649000
_diffrn_orient_matrix_UB_21      0.0495455000
_diffrn_orient_matrix_UB_22      -0.0358985000
_diffrn_orient_matrix_UB_23      0.0113581000
_diffrn_orient_matrix_UB_31      -0.1557932000
_diffrn_orient_matrix_UB_32      -0.0103279000
_diffrn_orient_matrix_UB_33      0.0033076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.497
_diffrn_reflns_theta_min         2.977
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0100P)^2^+9.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4988
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01568j2.cif
_cod_data_source_block           rav-235
_cod_depositor_comments
;Adding full bibliography for 7235207--7235212.cif.

 Adding full bibliography for 7235207--7235212.cif.
;
_cod_database_code               7235209
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C16 H14 F4 I2 O4 Pd1'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2)
2.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,
 H1AC)
;
_shelx_res_checksum              57357
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.679