<i>catena</i>-Poly[[[diaquaterbium(III)]-tri-μ~2~-isonicotinato-κ^6^<i>O</i>:<i>O</i>'] tris(perchlorate) monohydrate]
Huang, Xiao-Hui; Pan, Wei-Bo; Xu, Xiao-Hong; Zeng, Rong-Hua; Acta Crystallographica Section E 64 (2008) m1098–m1099; doi:10.1107/S1600536808023623

data_2219162
_publ_section_title
;<i>catena</i>-Poly[[[diaquaterbium(III)]-tri-\m~2~-isonicotinato-\k^6^<i>O</i>:<i>O</i>']
 tris(perchlorate) monohydrate]
;
_journal_coeditor_code           RZ2238
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1098
_journal_page_last               m1099
_journal_paper_doi               10.1107/S1600536808023623
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Tb (C6 H5 N O2)3 (H2 O)2] (Cl O4)3, H2 O'
_chemical_formula_moiety         'C18 H19 N3 O8 Tb 3+, 3(Cl O4 -), H2 O'
_chemical_formula_sum            'C18 H21 Cl3 N3 O21 Tb'
_chemical_formula_weight         880.65
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquaterbium(III)]-tri-\m~2~-isonicotinato-
\k^6^<i>O</i>:<i>O</i>'] tris(perchlorate) 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                104.402(2)
_cell_angle_beta                 91.480(2)
_cell_angle_gamma                111.159(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5270(4)
_cell_length_b                   10.9508(4)
_cell_length_c                   15.1309(6)
_cell_measurement_reflns_used    6377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     1414.17(10)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19700
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0210P)^2^+1.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                6206
_reflns_number_total             6605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2238.cif
_cod_data_source_block           I
_cod_database_code               2219162
_cod_database_fobs_code          2219162