Investigation of Steric Factors Involved in the Formation of Terminal Cationic Platinum Arylborylene Complexes
Arnold, Nicole; Braunschweig, Holger; Brenner, Peter B.; Dewhurst, Rian; Kramer, Thomas; Radacki, Krzysztof; Organometallics 34 (2015) 2343–; doi:10.1021/om501141g

data_4085072
_publ_section_title
;
 Investigation of Steric Factors Involved in the Formation of Terminal
 Cationic Platinum Arylborylene Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2343
_journal_paper_doi               10.1021/om501141g
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C32 H12 B F24, C46 H79 B Br P2 Pt'
_chemical_formula_sum            'C78 H91 B2 Br F24 P2 Pt'
_chemical_formula_weight         1843.07
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.694(4)
_cell_angle_beta                 75.300(4)
_cell_angle_gamma                85.345(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0971(9)
_cell_length_b                   17.3259(14)
_cell_length_c                   20.8371(15)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.48
_cell_volume                     4342.1(6)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17726
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
Two DCM molecules could be localized in the cell. However these were badly 
disordered and were removed with Platon/Squeeze procedure.
;
_refine_diff_density_max         2.644
_refine_diff_density_min         -3.095
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         17726
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+19.2171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                15621
_reflns_number_total             17726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501141g_si_001.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085070--4085073.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085072