Diboration of Dialkynes with [2]Boraferrocenophanes
Bauer, Florian; Braunschweig, Holger; Gruss, Katrin; Kupfer, Thomas; Organometallics 30 (2011) 2869–; doi:10.1021/om200214w

data_4064613
_publ_section_title
;
 Diboration of Dialkynes with [2]Boraferrocenophanes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2869
_journal_paper_doi               10.1021/om200214w
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C28 H52 P2 Pt Si2'
_chemical_formula_sum            'C28 H52 P2 Pt Si2'
_chemical_formula_weight         701.91
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.311(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.181(3)
_cell_length_b                   11.478(2)
_cell_length_c                   21.343(6)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.95
_cell_volume                     3406.5(13)
_computing_cell_refinement       'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ NT ver. 6.45 (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17068
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.623721224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5725
_reflns_number_total             6675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200214w_si_002.cif
_cod_data_source_block           KG131
_cod_original_cell_volume        3406.4(14)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4064613