Crystal structures of two mononuclear complexes of terbium(III) nitrate with the tripodal alcohol 1,1,1-tris(hydroxymethyl)propane
Gregório, Thaiane; Giese, Siddhartha O. K.; Nunes, Giovana G.; Soares, Jaísa F.; Hughes, David L.; Acta Crystallographica Section E 73 (2017) 278–285; doi:10.1107/S2056989017001116

data_2242067
_publ_section_title
;
 Crystal structures of two mononuclear complexes of terbium(III) nitrate
 with the tripodal alcohol 1,1,1-tris(hydroxymethyl)propane
;
_journal_coeditor_code           HB7653
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1107/S2056989017001116
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Tb (N O3) (C6 H14 O3)2 (H2 O)] (N O3)2'
_chemical_formula_moiety         'C12 H30 N1 O10 Tb 2+, 2(N O3 -)'
_chemical_formula_structural     '[Tb(NO3)(H2O)(Tripodal)2](NO3)2'
_chemical_formula_sum            'C12 H30 N3 O16 Tb'
_chemical_formula_weight         631.31
_chemical_name_systematic
;
Aquanitratobis[1,1,1-tris(hydroxymethyl)propane]terbium(III) dinitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.796(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1440(6)
_cell_length_b                   12.7870(7)
_cell_length_c                   19.7151(12)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.13
_cell_volume                     2256.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP (Johnson, 1976) and ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE/PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            244328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         3.545
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_gt           0.0120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+1.4570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0294
_reflns_number_gt                5542
_reflns_number_total             5629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7653sup1.cif
_cod_data_source_block           Compound-2
_cod_database_code               2242067
_cod_database_fobs_code          2242067
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.603
_shelx_hkl_checksum              57841
_shelx_res_checksum              32287