Syntheses and catalytic oxotransfer activities of oxo molybdenum(vi) complexes of a new aminoalcohol phenolate ligand
Hossain, M. K.; Haukka, M.; Sillanpää, R.; Hrovat, D. A.; Richmond, M. G.; Nordlander, E.; Lehtonen, A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT00846E

data_7043031
_publ_section_title
;
 Syntheses and catalytic oxotransfer activities of oxo molybdenum(vi)
 complexes of a new aminoalcohol phenolate ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00846E
_journal_year                    2017
_chemical_formula_moiety         'C24 H35 Mo N O5'
_chemical_formula_sum            'C24 H35 Mo N O5'
_chemical_formula_weight         513.47
_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_method           SHELXL-2016/6
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                71.516(3)
_cell_angle_beta                 80.756(3)
_cell_angle_gamma                65.952(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6952(4)
_cell_length_b                   9.9564(4)
_cell_length_c                   15.3036(5)
_cell_measurement_reflns_used    20512
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      36.6000
_cell_measurement_theta_min      2.2850
_cell_volume                     1278.59(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.403
_diffrn_reflns_theta_min         2.302
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.056
_platon_squeeze_details
;
The contribution of the missing solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2015).
;
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         12871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10891
_reflns_number_total             12871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00846e1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1278.59(9)
_cod_database_code               7043031
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.985
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              23853
_shelx_fab_checksum              13796