Synthesis and Structural Characterization of an Unusual Platinum π-Arene Complex: (η6-C6H3Me3)Pt[(C2F5)2PMe]Me+
Thapaliya, Bhusan; Debnath, Suman; Arulsamy, Navamoney; Roddick, Dean M.; Organometallics 34 (2015) 4018–; doi:10.1021/acs.organomet.5b00410

data_4086183
_publ_section_title
;
 Synthesis and Structural Characterization of an Unusual Platinum \p-Arene
 Complex: (\h6-C6H3Me3)Pt[(C2F5)2PMe]Me+
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4018
_journal_paper_doi               10.1021/acs.organomet.5b00410
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C15 H18 F10 P Pt, C24 B F20'
_chemical_formula_sum            'C39 H18 B F30 P Pt'
_chemical_formula_weight         1293.40
_chemical_name_common            {(n6-C6H3Me3)Pt[(Me(C2F5)2P]CH3+B(C6F5)4-
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3275(5)
_cell_length_b                   16.2723(5)
_cell_length_c                   17.7781(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.50
_cell_volume                     4096.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1796
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            121758
_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         33.728
_diffrn_reflns_theta_min         1.706
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         16347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11678
_reflns_number_total             16347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00410_si_002.cif
_cod_data_source_block           bt01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086183.cif.
;
_cod_database_code               4086183
_shelx_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.736
_shelxl_version_number           2013-4
_shelx_res_checksum              6022
_shelx_hkl_checksum              21783