(<i>meso</i>-4,8-Diaza-3,9-dimethyl-6,6-trimethyleneundecane-2,10-dione dioximato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')oxotechnetium(V), [TcO(C~14~H~25~N~4~O~2~)]
Tsai, C.-S.; Lu, T.-H.; Duh, J.-Y.; Yeh, S.-J.; Acta Crystallographica Section C 52 (1996) 838–840; doi:10.1107/S0108270195014181

data_2004780
_publ_section_title
;
 (<i>meso</i>-4,8-Diaza-3,9-dimethyl-6,6-trimethyleneundecane-2,10-dione
 dioximato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')oxotechnetium(V),
 [TcO(C~14~H~25~N~4~O~2~)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S0108270195014181
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Tc1 O1 (C14 H25 N4 O2)]'
_chemical_formula_sum            'C14 H25 N4 O3 Tc'
_chemical_formula_weight         395.37
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.743(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.428(2)
_cell_length_b                   18.238(2)
_cell_length_c                   12.4692(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      14.5
_cell_volume                     1689.1(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1986)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4694
_diffrn_reflns_theta_max         44.9
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9122
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long parallelepiped'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.195(18)
_refine_ls_extinction_method     'secondary extinction'
_refine_ls_goodness_of_fit_obs   2.02
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2045
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2045
_reflns_number_total             2199
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            kh1061.cif
_cod_data_source_block           kh1061a
_cod_original_cell_volume        1689.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004780