(2,2-Bipyridyl <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>,<i>O</i>')trichloridobis(methanol-κ<i>O</i>)terbium(III)
Liu, Yin-Qiu; Zeng, Xi-Rui; Lei, Liang-Ping; Acta Crystallographica Section E 63 (2007) m2693–m2693; doi:10.1107/S1600536807033910

data_2216110
_publ_section_title
;(2,2-Bipyridyl
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>,<i>O</i>')trichloridobis(methanol-\k<i>O</i>)terbium(III)
;
_journal_coeditor_code           SG2182
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2693
_journal_page_last               m2693
_journal_paper_doi               10.1107/S1600536807033910
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tb Cl3 (C10 H12 N2 O2) (C1 H4 O1)2]'
_chemical_formula_moiety         'C12 H16 Cl3 N2 O4 Tb'
_chemical_formula_sum            'C12 H16 Cl3 N2 O4 Tb'
_chemical_formula_weight         517.54
_chemical_name_systematic
;(2,2-Bipyridyl
 N,N'-dioxide-\k^2^O,O')trichloridobis(methanol-\kO)terbium(III)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.985(4)
_cell_length_b                   15.054(4)
_cell_length_c                   7.976(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1679.2(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4917
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.217
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_coef       0.00061(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.018P)^2^+0.004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                1156
_reflns_number_total             1480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2182.cif
_cod_data_source_block           I
_cod_database_code               2216110
_cod_database_fobs_code          2216110