Rhenium(V) oxocomplexes with novel pyrazolyl-based N4- and N3S-donor chelators.
Moura, Carolina; Vítor, Rute F; Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel; Dalton transactions (Cambridge, England : 2003)  (2006) 5630–5640; doi:10.1039/b611034g

data_7007825
_publ_section_title
;
 Rhenium(V) oxocomplexes with novel pyrazolyl-based N4- and N3S-donor
 chelators.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5630
_journal_page_last               5640
_journal_paper_doi               10.1039/b611034g
_journal_year                    2006
_chemical_formula_moiety         'C12 H25 N5 O2 Re, C24 H20 B'
_chemical_formula_sum            'C36 H45 B N5 O2 Re'
_chemical_formula_weight         776.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.285(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.101(2)
_cell_length_b                   14.3993(15)
_cell_length_c                   19.975(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3459.6(8)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w-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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7102
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  0.4155
_exptl_absorpt_correction_T_min  0.4155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North A.C.T.,Phillips D.C.,Mathews F.S.(1968) Acta.Cryst.A24,351'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                3812
_reflns_number_total             6767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611034g.txt
_cod_data_source_block           11
_cod_original_cell_volume        3459.6(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007825