Tris(<i>N</i>-acetylglycinato-κ^2^<i>O</i>,<i>O</i>')triaquaterbium(III)
Kameshwar, Prashant M.; Wadawale, Amey; Ajgaonkar, Vishnu R.; Acta Crystallographica Section E 63 (2007) m2584–m2584; doi:10.1107/S1600536807045618

data_2215550
_publ_section_title
;
 Tris(<i>N</i>-acetylglycinato-\k^2^<i>O</i>,<i>O</i>')triaquaterbium(III)
;
_journal_coeditor_code           HY2077
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2584
_journal_page_last               m2584
_journal_paper_doi               10.1107/S1600536807045618
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tb (C4 H6 N O3)3 (H2 O)3]'
_chemical_formula_moiety         'C12 H24 N3 O12 Tb'
_chemical_formula_sum            'C12 H24 N3 O12 Tb'
_chemical_formula_weight         561.26
_chemical_name_common            'Terbium N-acetylglycinate'
_chemical_name_systematic
;
Tris(N-acetylglycinato-\k^2^O,O')triaquaterbium(III)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.540(4)
_cell_length_b                   16.540(4)
_cell_length_c                   5.9554(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      12.7
_cell_volume                     1411.0(6)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1384
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        1.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  0.5149
_exptl_absorpt_correction_T_min  0.3097
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      1.983
_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.760
_refine_ls_abs_structure_details 'Flack (1983); 172 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         892
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                694
_reflns_number_total             892
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2215550
_cod_database_fobs_code          2215550