Coordination Chemistry of Ester-Functionalized Cp Ligands. A Versatile Approach to the Chiral Hydroxyalkoxycarbonylcyclopentadienide [C5H4CO2(CHMe)2OH]-. Synthesis, Structure, and Catalytic Activity of Rhodium(I) and Iron(II) Complexes
Busetto, Luigi; Cassani, M. Cristina; Mazzoni, Rita; Albano, Vincenzo G.; Sabatino, Piera; Frediani, Piero; Rivalta, Eleonora; Organometallics 21 (2002) 4993–; doi:10.1021/om0205492

data_4077070
_publ_section_title
;
 Coordination Chemistry of Ester-Functionalized Cp Ligands. A Versatile
 Approach to the Chiral Hydroxyalkoxycarbonylcyclopentadienide
 [C5H4CO2(CHMe)2OH]-. Synthesis, Structure, and Catalytic Activity of
 Rhodium(I) and Iron(II) Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4993
_journal_paper_doi               10.1021/om0205492
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C17 H21 O3 Rh'
_chemical_formula_weight         376.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8160(12)
_cell_length_b                   13.977(3)
_cell_length_c                   19.434(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1579.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18017
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.088
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_refine_diff_density_max         0.543
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0696P)^2^+0.6953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5282
_reflns_number_total             5505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0205492.cif
_cod_data_source_block           rhchi_(8)
_cod_database_code               4077070