Tailored trisubstituted chiral Cp <sup> <i>x</i> </sup> Rh<sup>III</sup> catalysts for kinetic resolutions of phosphinic amides.
Sun, Y.; Cramer, N.; Chemical science 9 (2018) 2981–2985; doi:10.1039/c7sc05411d

data_1548873
_publ_section_title
;
 Tailored trisubstituted chiral Cp <sup> <i>x</i> </sup> Rh<sup>III</sup>
 catalysts for kinetic resolutions of phosphinic amides.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2981
_journal_page_last               2985
_journal_paper_doi               10.1039/c7sc05411d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C65 H60 Cl6 O4 Rh2'
_chemical_formula_weight         1323.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-29 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5240(5)
_cell_length_b                   17.1108(9)
_cell_length_c                   36.4272(16)
_cell_measurement_temperature    140(2)
_cell_volume                     5936.3(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25336
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        51.408
_diffrn_reflns_theta_max         51.408
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    7.354
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2696
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1974 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+7.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5489
_reflns_number_total             6437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05411d2.cif
_cod_data_source_block           sya01-551re
_cod_depositor_comments
'Adding full bibliography for 1548872--1548873.cif.'
_cod_database_code               1548873
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              66166