1,5-Asymmetric induction during nucleophilic additions to arenetricarbonylchromium complexes: tricarbonyl(η^6^-1-methyl-4-{spiro[(1<i>R</i>,2<i>S</i>)-1,7,7-trimethylbicyclo[2.2.1]heptane-3,2'-1,3-dioxolan]-2-yloxy}benzene)chromium
Paramahamsan, Harinandini; Pearson, Anthony J.; Pinkerton, Nathalie M.; Pinkerton, A. Alan; Acta Crystallographica Section C 64 (2008) m147–m148; doi:10.1107/S0108270108004666

data_2016575
_publ_section_title
;1,5-Asymmetric induction during nucleophilic additions to
 arenetricarbonylchromium complexes:
 tricarbonyl(\h^6^-1-methyl-4-{spiro[(1<i>R</i>,2<i>S</i>)-1,7,7-trimethylbicyclo[2.2.1]heptane-3,2'-1,3-dioxolan]-2-yloxy}benzene)chromium
;
_journal_coeditor_code           TR3032
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m147
_journal_page_last               m148
_journal_paper_doi               10.1107/S0108270108004666
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr (C19 H26 O3) (C1 O1)3]'
_chemical_formula_moiety         'C22 H26 Cr O6'
_chemical_formula_sum            'C22 H26 Cr O6'
_chemical_formula_weight         438.43
_chemical_name_systematic
;
{\h^6^-1-methyl-4-{spiro[(1<i>R</i>,2<i>S</i>)-1,7,7-
trimethylbicyclo[2.2.1]heptane-3,2'-1,3-dioxolan]-2-
yloxy}benzene}tricarbonylchromium
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.026(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9484(7)
_cell_length_b                   13.6135(11)
_cell_length_c                   9.5596(8)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.42
_cell_volume                     1032.96(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker 6000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8946
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.418
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.041(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.2306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                4224
_reflns_number_total             4556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr3032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016575
_cod_database_fobs_code          2016575