Homoleptic and Heteroleptic Barium Benzyl Complexes: Synthesis and Reactivity as Initiators for Anionic Styrene Polymerizations
Weeber, Armin; Harder, Sjoerd; Brintzinger, Hans H.; Knoll, Konrad; Organometallics 19 (2000) 1325–; doi:10.1021/om990705d

data_4077672
_publ_section_title
;
 Homoleptic and Heteroleptic Barium Benzyl Complexes:&#x00A0; Synthesis
 and Reactivity as Initiators for Anionic Styrene Polymerizations
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1325
_journal_paper_doi               10.1021/om990705d
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C34 H46 Ba Si2'
_chemical_formula_weight         648.23
_chemical_name_systematic
; 
 ? 
;
_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
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_cell_angle_beta                 104.555(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5596(8)
_cell_length_b                   19.739(4)
_cell_length_c                   17.731(2)
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_cell_measurement_temperature    243
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_cell_measurement_theta_min      4.14
_cell_volume                     3238.4(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'XPREP, G. M. Sheldrick, University of Goettingen (1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6612
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_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0570
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.3729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1082
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                5182
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990705d.cif
_cod_data_source_block           complex5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.3729P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.3729P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077672