Ni(II), Cu(II) and Zn(II) complexes with a sterically hindered scorpionate ligand (Tpms(Ph)) and catalytic application in the diasteroselective nitroaldol (Henry) reaction.
Rocha, Bruno G. M.; Mac Leod, Tatiana C. O.; Guedes da Silva, M Fátima C; Luzyanin, Konstantin V.; Martins, Luísa M D R S; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15192–15200; doi:10.1039/c4dt01509f

data_7032054
_publ_section_title
;
 Ni(II), Cu(II) and Zn(II) complexes with a sterically hindered
 scorpionate ligand (Tpms(Ph)) and catalytic application in the
 diasteroselective nitroaldol (Henry) reaction.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15192
_journal_page_last               15200
_journal_paper_doi               10.1039/c4dt01509f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H21 N6 O3 S, C16 H36 N'
_chemical_formula_sum            'C44 H57 N7 O3 S'
_chemical_formula_weight         764.03
_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                88.2280(10)
_cell_angle_beta                 85.036(2)
_cell_angle_gamma                70.4200(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1291(3)
_cell_length_b                   12.8720(3)
_cell_length_c                   14.2573(4)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.38
_cell_volume                     2089.35(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30978
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.9419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                5992
_reflns_number_total             7483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01509f2.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
'Adding full bibliography for 7032054--7032055.cif.'
_cod_database_code               7032054