Synthesis and Reactivity of Semibridging Borylene Complexes
Braunschweig, Holger; Radacki, Krzysztof; Rais, Daniela; Uttinger, Katharina; Organometallics 25 (2006) 5159–; doi:10.1021/om0605480

data_4074312
_publ_section_title
;
 Synthesis and Reactivity of Semibridging Borylene Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5159
_journal_paper_doi               10.1021/om0605480
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H51 B Cr N O4 P Si2'
_chemical_formula_sum            'C28 H51 B Cr N O4 P Si2'
_chemical_formula_weight         615.66
_chemical_name_common
; 
 trans-tricyclohexylphosphino-tetracarbonyl-chromium-bis(trimethylsilyl)
 aminoborylene
;
_chemical_name_systematic
; 
 trans-tricyclohexylphosphino-tetracarbonyl-chromium-bis(trimethylsilyl)
 aminoborylene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.7070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8563(14)
_cell_length_b                   9.1712(6)
_cell_length_c                   18.3901(12)
_cell_measurement_reflns_used    6731
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.006
_cell_measurement_theta_min      2.254
_cell_volume                     3456.4(4)
_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 in SHELXL-97'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54527
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.10 (Brucker Nonius 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0615P)^2^+1.5162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                6251
_reflns_number_total             6830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0605480si20060623_091025.cif
_cod_data_source_block           PCr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4074312