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

data_4064614
_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         'C40 H70 P4 Pt2'
_chemical_formula_sum            'C40 H70 P4 Pt2'
_chemical_formula_weight         1065.02
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.927(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.623(4)
_cell_length_b                   13.633(3)
_cell_length_c                   19.673(4)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.18
_cell_volume                     4457.7(17)
_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      174(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.062435124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Bruker Nonius 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.919
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00183(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0483P)^2^+0.6712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                5011
_reflns_number_total             5520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200214w_si_002.cif
_cod_data_source_block           KG136
_cod_original_cell_volume        4457.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4064614