Oxorhenium(V) complexes of quinoline and isoquinoline carboxylic acids‒synthesis, structural characterization and catalytic application in epoxidation reactions.
Machura, Barbara; Wolff, Mariusz; Benoist, Eric; Schachner, Jörg A; Mösch-Zanetti, Nadia C; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8827–8837; doi:10.1039/c3dt50625h

data_7023061
_publ_section_title
;
 Oxorhenium(V) complexes of quinoline and isoquinoline carboxylic
 acids--synthesis, structural characterization and catalytic application
 in epoxidation reactions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8827
_journal_page_last               8837
_journal_paper_doi               10.1039/c3dt50625h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H12 Cl N2 O5 Re, H O, C H3'
_chemical_formula_sum            'C21 H16 Cl N2 O6 Re'
_chemical_formula_weight         614.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.721(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.8747(14)
_cell_length_b                   7.8393(3)
_cell_length_c                   15.8070(6)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    295.0(2)
_cell_measurement_theta_max      29.2533
_cell_measurement_theta_min      3.5000
_cell_volume                     4271.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer with
Sapphire CCD detector
;
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9311
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    5.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.9097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                3162
_reflns_number_total             3751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50625h.txt
_cod_data_source_block           ren331
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7023061