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

data_4064615
_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         'C44 H62 B4 Fe2 N4 Si2'
_chemical_formula_sum            'C44 H62 B4 Fe2 N4 Si2'
_chemical_formula_weight         858.10
_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                98.219(2)
_cell_angle_beta                 112.305(2)
_cell_angle_gamma                110.796(2)
_cell_formula_units_Z            2
_cell_length_a                   12.970(2)
_cell_length_b                   14.376(2)
_cell_length_c                   14.832(2)
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.57
_cell_volume                     2265.3(6)
_computing_cell_refinement       'Saint-NT v. 6.45'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 6.45'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator
'graphite''CCD area detector''phi and omega scans'_diffrn_measurement_device_type   'CCD area detector'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.609805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs2.0 (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         11249
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+2.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                9351
_reflns_number_total             11249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200214w_si_002.cif
_cod_data_source_block           KG069
_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        2265.4(6)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4064615