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_4070908
_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            'C28 H34 Cr O4 Si'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7012(14)
_cell_length_b                   10.8019(14)
_cell_length_c                   22.171(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.83
_cell_volume                     2562.8(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 0.942
_diffrn_measured_fraction_theta_max 0.942
_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
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.900877
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
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_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1088
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_refine_diff_density_max         0.288
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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_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         6827
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_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0707
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
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_reflns_number_gt                4856
_reflns_number_total             6827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701117r-file001.cif
_cod_data_source_block           cr2
_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 2.4.1 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)2(1)2(1) '
_cod_database_code               4070908