New p-tolylimido rhenium(v) complexes with carboxylate-based ligands: synthesis, structures and their catalytic potential in oxidations with peroxides.
Gryca, I.; Machura, B.; Małecki, J G; Shul'pina, Lidia S.; Pombeiro, Armando J. L.; Shul'pin, Georgiy B.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5759–5776; doi:10.1039/c3dt53511h

data_7029431
_publ_section_title
;
 New p-tolylimido rhenium(v) complexes with carboxylate-based ligands:
 synthesis, structures and their catalytic potential in oxidations with
 peroxides.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5759
_journal_page_last               5776
_journal_paper_doi               10.1039/c3dt53511h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H25 Cl2 N3 O2 P Re, C2 H3 N'
_chemical_formula_sum            'C32 H28 Cl2 N4 O2 P Re'
_chemical_formula_weight         788.65
_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                86.211(3)
_cell_angle_beta                 81.558(3)
_cell_angle_gamma                63.957(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4006(4)
_cell_length_b                   10.5121(4)
_cell_length_c                   16.4277(6)
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3187
_cell_measurement_theta_min      3.5389
_cell_volume                     1596.22(12)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11251
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    4.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78560
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.14089
_exptl_crystal_size_mid          0.07330
_exptl_crystal_size_min          0.04730
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                4816
_reflns_number_total             5657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53511h.txt
_cod_data_source_block           ren211
_cod_original_cell_volume        1596.22(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029431