"Cofactor"-Controlled Enantioselective Catalysis
Paweł Dydio; Christophe Rubay; Tendai Gadzikwa; Martin Lutz; Joost N. H. Reek; Journal of the American Chemical Society 133 (2011) 17176–17179; doi:10.1021/ja208589c

data_4107037
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 "Cofactor"-Controlled Enantioselective Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17176
_journal_page_last               17179
_journal_paper_doi               10.1021/ja208589c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C66 H58 N4 O2 P2 Rh, B F4, 1.75(C H2 Cl2)'
_chemical_formula_sum            'C67.75 H61.5 B Cl3.5 F4 N4 O2 P2 Rh'
_chemical_formula_weight         1339.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.993(3)
_cell_angle_beta                 83.285(3)
_cell_angle_gamma                82.354(3)
_cell_formula_units_Z            4
_cell_length_a                   13.2305(9)
_cell_length_b                   19.0703(16)
_cell_length_c                   26.5694(17)
_cell_measurement_reflns_used    38734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.55
_cell_volume                     6493.0(8)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval14, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71169
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             2750
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1581
_refine_ls_number_reflns         17994
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0874
_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^)+(0.0715P)^2^+53.6006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                15554
_reflns_number_total             17994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja208589c_si_002.cif
_cod_data_source_block           l0179a
_cod_original_formula_sum        'C67.75 H61.50 B Cl3.50 F4 N4 O2 P2 Rh'
_cod_database_code               4107037