Synthesis and Reactivity of 10-Vertexarachno-Platinacarboranes
Carr, Michael J.; McGrath, Thomas D.; Stone, F. Gordon A.; Organometallics 27 (2008) 2099–; doi:10.1021/om7012056

data_4070512
_publ_section_title
;
 Synthesis and Reactivity of 10-Vertexarachno-Platinacarboranes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2099
_journal_paper_doi               10.1021/om7012056
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C31 H42 B8 I2 O P2 Pt'
_chemical_formula_sum            'C31 H42 B8 I2 O P2 Pt'
_chemical_formula_weight         1027.96
_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                77.85(3)
_cell_angle_beta                 74.33(3)
_cell_angle_gamma                71.97(3)
_cell_formula_units_Z            2
_cell_length_a                   10.086(2)
_cell_length_b                   11.493(2)
_cell_length_c                   17.784(4)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.26
_cell_measurement_theta_min      2.71
_cell_volume                     1869.2(8)
_computing_cell_refinement
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_data_collection
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
  Bruker APEX2 (Bruker, 2003)
;
_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, 1997)
  XSeed (Barbour, 2001)
;
_computing_publication_material
;
  enCIFer (CCDC, 2002)
;
_computing_structure_refinement
;
  SHELXS-97 (Sheldrick, 1986)
;
_computing_structure_solution
;
  SHELXS-97 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  0.6988
_exptl_absorpt_correction_T_min  0.2713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+1.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                8131
_reflns_number_total             9086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif.cif
_cod_data_source_block           13
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1869.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070512