Platinum substituted boroles.
Braunschweig, Holger; Chiu, Ching-Wen; Radacki, Krzysztof; Brenner, Peter; Chemical communications (Cambridge, England) 46 (2010) 916–918; doi:10.1039/b923652j

data_7105217
_publ_section_title
;
 Platinum substituted boroles.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              916
_journal_page_last               918
_journal_paper_doi               10.1039/b923652j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C64 H86 B P2 Pt, C32 H12 B F24, 3(C H2 Cl2)'
_chemical_formula_sum            'C99 H104 B2 Cl6 F24 P2 Pt'
_chemical_formula_weight         2241.17
_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                80.879(2)
_cell_angle_beta                 77.509(2)
_cell_angle_gamma                89.330(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1946(15)
_cell_length_b                   19.388(2)
_cell_length_c                   21.575(3)
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.35
_cell_volume                     5319.0(11)
_computing_cell_refinement       'Saint+ ver. 7.53A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2008.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.53A (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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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    0.0293
_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       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26224
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The crystalisation was done from mixture of CH2Cl2 and hexane. Some CH2Cl2
molecules could be localized and refined but the attempts to describe rest
electron density in the huge void around origin of the cell as mixtrue
of used solvent molecules fialed.
;
_refine_diff_density_max         2.317
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         26224
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+10.9770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                22990
_reflns_number_total             26224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923652j.txt
_cod_data_source_block           kr418
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105217