Ligand controlled switchable selectivity in ruthenium catalyzed aerobic oxidation of primary amines.
Ray, Ritwika; Chandra, Shubhadeep; Yadav, Vishal; Mondal, Prasenjit; Maiti, Debabrata; Lahiri, Goutam Kumar; Chemical communications (Cambridge, England) 53 (2017) 4006–; doi:10.1039/c6cc10200j

data_7119849
_publ_section_title
;
 Ligand controlled switchable selectivity in ruthenium catalyzed aerobic
 oxidation of primary amines.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4006
_journal_paper_doi               10.1039/c6cc10200j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C61 H45 N4 O5 P2 Ru, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C62 H47 Cl3 N4 O9 P2 Ru'
_chemical_formula_weight         1261.39
_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
_audit_creation_date             2016-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.4470(10)
_cell_angle_beta                 100.464(2)
_cell_angle_gamma                113.912(2)
_cell_formula_units_Z            2
_cell_length_a                   11.897(2)
_cell_length_b                   13.638(3)
_cell_length_c                   20.788(4)
_cell_measurement_reflns_used    10198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.56
_cell_volume                     2907.6(10)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41249
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.523
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0551P)^2^+9.4413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9395
_reflns_number_total             10198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc10200j2.cif
_cod_data_source_block           1e_ClO4
_cod_depositor_comments
'Adding full bibliography for 7119847--7119849.cif.'
_cod_database_code               7119849
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C24(H24), C17(H17), C37(H37), C43(H43), C18(H18), C41(H41),
 C31(H31), C51(H51), C23(H23), C33(H33), C34(H34), C15(H15), C30(H30), C53(H53),
  C61(H61), C55(H55), C35(H35), C39(H39), C52(H52), C9(H9), C20(H20), C21(H21),
 C28(H28), C40(H40), C14(H14), C45(H45), C42(H42), C58(H58), C59(H59), C57(H57),
  C49(H49), C8(H8), C7(H7), C27(H27), C47(H47), C3(H3), C29(H29), C60(H60),
 C54(H54), C5(H5), C4(H4), C46(H46), C48(H48)
;
_shelx_res_checksum              55156
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'