Effector responsive hydroformylation catalysis
Bai, Shaotao; Sinha, Vivek; Kluwer, Sander; Linnebank, Pim; Dydio, Pawel; Lutz, Martin; Abiri, Zohar; de Bruin, Bas; Reek, Joost N. H.; Chemical Science  (2019) –; doi:10.1039/C9SC02558H

data_1551515
_publ_section_title
;
 Effector responsive hydroformylation catalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02558H
_journal_year                    2019
_chemical_formula_moiety
'C120 H100 N8 O6 P4 Rh2, 2(B F4), 6(C H2 Cl2)'
_chemical_formula_sum            'C126 H112 B2 Cl12 F8 N8 O6 P4 Rh2'
_chemical_formula_weight         2762.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                70.142(1)
_cell_angle_beta                 74.739(1)
_cell_angle_gamma                69.740(1)
_cell_formula_units_Z            1
_cell_length_a                   12.7098(3)
_cell_length_b                   15.9386(4)
_cell_length_c                   17.4664(6)
_cell_measurement_reflns_used    46095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.61
_cell_volume                     3079.20(15)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55669
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.615
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.322
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         14154
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0565P)^2^+3.8645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12375
_reflns_number_total             14154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02558h2.cif
_cod_data_source_block           l0629a
_cod_original_cell_volume        3079.21(15)
_cod_database_code               1551515
_shelxl_version_number           2013-4
_shelx_res_checksum              14895