Chelation-control in nucleophilic addition to Cr(CO)3-complexed aryl aldehydesElectronic supplementary information (ESI) available: 1) 200 and 300 MHz 1H NMR spectra of selected compounds; 2) Crystallographic tables of bond angles, bond lengths, torsional angles etc. for compounds 3a and 3a?. See http://www.rsc.org/suppdata/ob/b3/b301426f/
Kumar Tipparaju, Suresh; Puranik, Vedavati G.; Sarkar, Amitabha; Organic & Biomolecular Chemistry 1 (2003) 1720–; doi:10.1039/b301426f

data_7150512
_publ_section_title
;
 Chelation-control in nucleophilic addition to Cr(CO)3-complexed aryl
 aldehydesElectronic supplementary information (ESI) available: 1) 200
 and 300 MHz 1H NMR spectra of selected compounds; 2) Crystallographic
 tables of bond angles, bond lengths, torsional angles etc. for
 compounds 3a and 3a?. See http://www.rsc.org/suppdata/ob/b3/b301426f/
;
_journal_issue                   10
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1720
_journal_paper_doi               10.1039/b301426f
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C14 H16 Cr O6'
_chemical_formula_sum            'C14 H16 Cr O6'
_chemical_formula_weight         332.27
_chemical_name_common            'Arene chromium complex'
_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-97
_cell_angle_alpha                90.0
_cell_angle_beta                 99.511(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0987(10)
_cell_length_b                   8.0844(6)
_cell_length_c                   23.252(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1501.5(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (PC Version) Gabe, E. J. et al., 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, L and Pritzkow, H, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2649
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <4%
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2028
_reflns_number_total             2649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301426f.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinic'' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1501.4(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7150512