Synthesis and Catalytic Activity of Amido-Boratabenzene Complexes of Rare-Earth Metals and Zirconium and Chromium
Wang, Xiufang; Peng, Weijie; Cui, Peng; Leng, Xuebing; Xia, Wei; Chen, Yaofeng; Organometallics 32 (2013) 6166–; doi:10.1021/om400893c

data_4082017
_publ_section_title
;
 Synthesis and Catalytic Activity of Amido-Boratabenzene Complexes of
 Rare-Earth Metals and Zirconium and Chromium
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6166
_journal_paper_doi               10.1021/om400893c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C21 H44 B N2 Si2 Y'
_chemical_formula_weight         480.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4773(16)
_cell_length_b                   18.341(3)
_cell_length_c                   28.397(4)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.33
_cell_volume                     5456.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37049
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.0022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3702
_reflns_number_total             5354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400893c_si_002.cif
_cod_data_source_block           mo_dm11510_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5456.7(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4082017