Poly[[diaquatris(μ~2~-3-methylpyridine-2-carboxylato)(3-methylpyridine-2-carboxylato)sodiumterbium(III)] ethanol monosolvate monohydrate]
Lee, Taewoo; Kang, Sung Kwon; Acta Crystallographica Section E 66 (2010) m1347–m1348; doi:10.1107/S1600536810038456

data_2227679
_publ_section_title
;
 Poly[[diaquatris(\m~2~-3-methylpyridine-2-carboxylato)(3-methylpyridine-2-carboxylato)sodiumterbium(III)]
 ethanol monosolvate monohydrate]
;
_journal_coeditor_code           IS2603
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1347
_journal_page_last               m1348
_journal_paper_doi               10.1107/S1600536810038456
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na Tb (C7 H6 N O2)4 (H2 O)2], C2 H6 O, H2 O'
_chemical_formula_moiety         'C28 H28 N4 Na O10 Tb, C2 H6 O, H2 O'
_chemical_formula_sum            'C30 H36 N4 Na O12 Tb'
_chemical_formula_weight         826.54
_chemical_name_systematic
;
Poly[[diaquatris(\m~2~-3-methylpyridine-2-carboxylato)(3-methylpyridine-
2-carboxylato)sodiumterbium(III)] ethanol monosolvate monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4662(6)
_cell_length_b                   18.5290(5)
_cell_length_c                   9.8939(3)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.33
_cell_volume                     3385.30(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44141
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 2234 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                5995
_reflns_number_total             6652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2603.cif
_cod_data_source_block           I
_cod_database_code               2227679
_cod_database_fobs_code          2227679