A Binaphthyl-Based Scaffold for a Chiral Dirhodium(II) Biscarboxylate Ligand with α-Quaternary Carbon Centers
Chen, Po-An; Setthakarn, Krit; May, Jeremy A.; ACS Catalysis 7 (2017) 6155–; doi:10.1021/acscatal.7b01388

data_4514173
_publ_section_title
;
 A Binaphthyl-Based Scaffold for a Chiral Dirhodium(II) Biscarboxylate
 Ligand with \a-Quaternary Carbon Centers
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              6155
_journal_paper_doi               10.1021/acscatal.7b01388
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C55.5 H71 O10.5 Rh2'
_chemical_formula_weight         1111.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.0700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2948(6)
_cell_length_b                   17.0253(7)
_cell_length_c                   20.3610(8)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.42
_cell_volume                     5502.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame \f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.408
_diffrn_reflns_theta_min         3.148
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       POLYHEDRON
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     694
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+4.0581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9598
_reflns_number_total             10062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b01388_si_002.cif
_cod_data_source_block           cu_XW47_0m_a
_cod_original_formula_sum        'C55.50 H71 O10.50 Rh2'
_cod_database_code               4514173
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.778
_shelx_res_checksum              4015
_shelx_hkl_checksum              52412