Bis{6-methoxy-2-[(4-methylphenylimino)methyl]phenol-κ^2^<i>O</i>,<i>O</i>'}tris(nitrato-κ^2^<i>O</i>,<i>O</i>')terbium(III) monohydrate
Zhao, Guo-Liang; Shi, Xia; Seik Weng Ng; Acta Crystallographica Section E 63 (2007) m267–m268; doi:10.1107/S1600536806054328

data_2211749
_publ_section_title
;Bis{6-methoxy-2-[(4-methylphenylimino)methyl]phenol-\k^2^<i>O</i>,<i>O</i>'}tris(nitrato-\k^2^<i>O</i>,<i>O</i>')terbium(III)
 monohydrate
;
_journal_coeditor_code           BT2224
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m268
_journal_paper_doi               10.1107/S1600536806054328
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tb (N O3)3 (C15 H15 N O2)2], H2 O'
_chemical_formula_moiety         '(C15 H15 N O2)2 (N O3)3 Tb, H2 O'
_chemical_formula_sum            'C30 H32 N5 O14 Tb'
_chemical_formula_weight         845.53
_chemical_name_systematic
;
Bis{6-methoxy-2-[(4-methylphenylimino)methyl]phenol-\k^2^O,O'}tri(nitrato-
\k^2^O,O')terbium(III) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.42(3)
_cell_angle_beta                 101.54(3)
_cell_angle_gamma                105.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.811(2)
_cell_length_b                   9.976(2)
_cell_length_c                   18.482(4)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     1665.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25200
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7537
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.030
_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^)+(0.0453P)^2^+0.6317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                6796
_reflns_number_total             7537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2224.cif
_cod_data_source_block           I
_cod_original_cell_volume        1665.1(6)
_cod_database_code               2211749
_cod_database_fobs_code          2211749