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_4070909
_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            'C23 H32 Cr O4 Si'
_chemical_formula_weight         452.58
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 103.8960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7412(6)
_cell_length_b                   10.9198(8)
_cell_length_c                   14.3413(10)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      4.64
_cell_volume                     1176.82(15)
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Platform Diffractometer'
_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_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9061
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         4.39
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.861220
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.427
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         4724
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_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                4723
_reflns_number_total             4724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701117r-file001.cif
_cod_data_source_block           crm
_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               4070909