Toward an Understanding of 1,5-Asymmetric Induction during Nucleophilic Addition to (Arene)chromium Tricarbonyl Complexes: Conformational Preference of the Chromium Tricarbonyl Tripod for Transmission of Chirality
Paramahamsan, Harinandini; Pearson, Anthony J.; Pinkerton, A. Alan; Zhurova, Elizabeth A.; Organometallics 27 (2008) 900–; doi:10.1021/om701117r

data_4070910
_publ_contact_author
;
     Pinkerton, A.A.
     Department of Chemistry
     University of Toledo
     Toledo
     OH 43606
     USA
;
_publ_section_title
;
 Toward an Understanding of 1,5-Asymmetric Induction during Nucleophilic
 Addition to (Arene)chromium Tricarbonyl Complexes: Conformational
 Preference of the Chromium Tricarbonyl Tripod for Transmission of
 Chirality
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              900
_journal_paper_doi               10.1021/om701117r
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C24 H32 Cr O6 Si'
_chemical_formula_weight         496.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.084(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0373(13)
_cell_length_b                   10.5947(15)
_cell_length_c                   25.708(4)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      3.14
_cell_volume                     2447.6(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL and the Toledo cifomatic'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Siemens Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22225
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.924428
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
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_exptl_crystal_size_mid          0.14
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_refine_diff_density_max         0.416
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     770
_refine_ls_number_reflns         9263
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_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+5.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                8142
_reflns_number_total             9263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701117r-file001.cif
_cod_data_source_block           pearson3c
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_H-M      P2(1)
_cod_database_code               4070910