Versatile Reactivities ofansa-Heteroborabenzene Divalent Ytterbium Amide toward Alkali-Metal Salts and the Generation of Heterometallic Ytterbium−Alkali-Metal Boratabenzene Complexes
Cui, Peng; Chen, Yaofeng; Li, Guangyu; Xia, Wei; Organometallics 30 (2011) 2012–; doi:10.1021/om200040z

data_4064317
_publ_section_title
;
 Versatile Reactivities ofansa-Heteroborabenzene Divalent Ytterbium Amide
 toward Alkali-Metal Salts and the Generation of Heterometallic
 Ytterbium&#x2212;Alkali-Metal Boratabenzene Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2012
_journal_paper_doi               10.1021/om200040z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C56 H98 B4 N2 Na2 O2 P2 Si4 Yb2'
_chemical_formula_weight         1440.96
_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                87.946(4)
_cell_angle_beta                 73.125(4)
_cell_angle_gamma                80.974(5)
_cell_formula_units_Z            1
_cell_length_a                   9.744(2)
_cell_length_b                   12.580(3)
_cell_length_c                   15.503(4)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.54
_cell_volume                     1795.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9221
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.311
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                4048
_reflns_number_total             6525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200040z_si_001.cif
_cod_data_source_block           cd29109
_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 

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H49 B2 N Na O P Si2 Yb'
_cod_original_formula_weight         720.48
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064317