Synthesis and characterization of novel "3 + 2" oxorhenium complexes, ReO[SNO][NN].
Chiotellis, Aris; Tsoukalas, Charalambos; Pelecanou, Maria; Papadopoulos, Apostolos; Raptopoulou, Catherine; Terzis, Aris; Pirmettis, Ioannis; Papadopoulos, Minas; Chiotellis, Efstratios; Inorganic chemistry 45 (2006) 5635–5640; doi:10.1021/ic0604260

data_4350305
_publ_section_title
;
 Synthesis and characterization of novel &quot;3 + 2&quot; oxorhenium
 complexes, ReO[SNO][NN].
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5635
_journal_page_last               5640
_journal_paper_doi               10.1021/ic0604260
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H30 N5 O5 Re S'
_chemical_formula_weight         686.79
_space_group_IT_number           15
_space_group_name_Hall           '-A 2yab'
_space_group_name_H-M_alt        'A 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 2/n 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                 91.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.269(6)
_cell_length_b                   10.548(5)
_cell_length_c                   33.90(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     5100(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       \q/2\q
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4567
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+42.3167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3739
_reflns_number_total             4483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604260si20060313_102009.cif
_cod_data_source_block           COMPOUND_5
_cod_original_cell_volume        5099(4)
_cod_original_sg_symbol_H-M      A2/n
_cod_database_code               4350305