6,6'-Dihydroxy terpyridine: a proton-responsive bifunctional ligand and its application in catalytic transfer hydrogenation of ketones
Cameron M. Moore; Nathaniel K. Szymczak; Chem.Commun. 49 (2013) 400–; doi:10.1039/c2cc36927c

data_7108733
_publ_section_title
;
 6,6'-Dihydroxy terpyridine: a proton-responsive bifunctional ligand and
 its application in catalytic transfer hydrogenation of ketones
;
_journal_name_full               Chem.Commun.
_journal_page_first              400
_journal_paper_doi               10.1039/c2cc36927c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C51 H41 Cl N3 O2 P2 Ru, F6 P, C4 H10 O'
_chemical_formula_sum            'C55 H51 Cl F6 N3 O3 P3 Ru'
_chemical_formula_weight         1145.42
_chemical_name_systematic
;
?
;
_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                107.241(7)
_cell_angle_beta                 95.644(7)
_cell_angle_gamma                94.671(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8116(2)
_cell_length_b                   13.4845(3)
_cell_length_c                   20.0259(14)
_cell_measurement_reflns_used    48371
_cell_measurement_temperature    85
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.30
_cell_volume                     2501.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69525
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    4.540
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         9002
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+4.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                8327
_reflns_number_total             9002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36927c.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        2501.09(19)
_cod_database_code               7108733