Synthesis and Structures of (2,2-cis)-Dirhodium(II) Tetrakis[methyl 1-acyl-2-oxoimidazolidine-4(S)-carboxylates]. Chiral Catalysts for Highly Stereoselective Metal Carbene Transformations
Michael P. Doyle; Qi-Lin Zhou; Conrad E. Raab; Gregory H. P. Roos; Stanley H. Simonsen; Vincent Lynch; Inorganic Chemistry 35 (1996) 6064–6073; doi:10.1021/ic960249a

data_4323925
_publ_section_title
;
 Synthesis and Structures of (2,2-cis)-Dirhodium(II) Tetrakis[methyl
 1-acyl-2-oxoimidazolidine-4(S)-carboxylates]. Chiral Catalysts for Highly
 Stereoselective Metal Carbene Transformations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6064
_journal_page_last               6073
_journal_paper_doi               10.1021/ic960249a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C60 H66 N10 O16 Rh2'
_chemical_formula_weight         1389.05
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.429(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5890(10)
_cell_length_b                   12.2250(10)
_cell_length_c                   21.802(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3079.6(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19688
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.612
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1428
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.00129(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         -0.030
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0772
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          7693
_reflns_number_total             10153
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960249a_4.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4323925