(Di)Triazolylidene Manganese Complexes in Catalytic Oxidation of Alcohols to Ketones and Aldehydes
Pinto, Mara F.; Olivares, Marta; Vivancos, Angela; Guisado Barrios, Gregorio; Albrecht, Martin; Royo, Beatriz; Catalysis Science & Technology  (2019) –; doi:10.1039/C9CY00685K

data_1550941
_publ_section_title
;
 (Di)Triazolylidene Manganese Complexes in Catalytic Oxidation of Alcohols
 to Ketones and Aldehydes
;
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_paper_doi               10.1039/C9CY00685K
_journal_year                    2019
_chemical_formula_moiety         'C18 H16 Mn2 N6 O8'
_chemical_formula_sum            'C18 H16 Mn2 N6 O8'
_chemical_formula_weight         554.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-31T22:46:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-01 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6208(2)
_cell_length_b                   10.59240(10)
_cell_length_c                   15.2131(2)
_cell_measurement_reflns_used    6297
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.723
_cell_measurement_theta_min      2.401
_cell_volume                     2237.78(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0309814
_diffrn_orient_matrix_UB_12      0.0532589
_diffrn_orient_matrix_UB_13      -0.0091281
_diffrn_orient_matrix_UB_21      -0.0370585
_diffrn_orient_matrix_UB_22      -0.036895
_diffrn_orient_matrix_UB_23      -0.030372
_diffrn_orient_matrix_UB_31      -0.0166385
_diffrn_orient_matrix_UB_32      -0.0169761
_diffrn_orient_matrix_UB_33      0.0374488
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10803
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.169
_diffrn_reflns_theta_min         2.418
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0
_reflns_number_gt                2315
_reflns_number_total             2542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy00685k2.cif
_cod_data_source_block           17ma124_avu-mn-trz
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1550941
_shelx_res_checksum              92014