Rhenium oxo compounds containing eta2-pyrazolate ligands.
Mosch-Zanetti, Nadia C; Sachse, Anna; Pfoh, Roland; Vidovic, Denis; Magull, Jorg; Dalton transactions (Cambridge, England : 2003)  (2005) 2124–2129; doi:10.1039/b501025j

data_7008298
_publ_section_title
;
 Rhenium oxo compounds containing eta2-pyrazolate ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2124
_journal_page_last               2129
_journal_paper_doi               10.1039/b501025j
_journal_year                    2005
_chemical_formula_sum            'C15 H27 N2 O4 Re'
_chemical_formula_weight         485.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.831(3)
_cell_length_b                   9.6159(19)
_cell_length_c                   23.936(5)
_cell_measurement_temperature    133(2)
_cell_volume                     3651.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13124
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    6.673
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                4588
_reflns_number_total             5826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501025j.txt
_cod_data_source_block           nmz584
_cod_original_cell_volume        3651.3(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008298