<i>catena</i>-Poly[[diaqua(isonicotinato-κ^2^<i>O</i>,<i>O</i>')thulium(III)]-μ-di-μ-isonicotinato-κ^4^<i>O</i>:<i>O</i>']
Guo-Ming Wang; Zeng-Xin Li; Shu-Yun Xue; Chun-Sheng Duan; Acta Crystallographica Section E 63 (2007) m1125–m1127; doi:10.1107/S1600536807012457

data_2212795
_publ_section_title
<i>catena</i>-Poly[[diaqua(isonicotinato-\k^2^<i>O</i>,<i>O</i>')thulium(III)]-\m-di-\m-isonicotinato-\k^4^<i>O</i>:<i>O</i>']
_journal_coeditor_code           BT2294
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1125
_journal_page_last               m1127
_journal_paper_doi               10.1107/S1600536807012457
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tm (C6 H4 N O2)3 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 N3 O8 Tm'
_chemical_formula_sum            'C18 H16 N3 O8 Tm'
_chemical_formula_weight         571.27
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaqua(isonicotinato-\k^2^O,O')thulium(III)]-
\m-di-\m~2~-isonicotinato-\k^4^O:O']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.720(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2130(3)
_cell_length_b                   11.5120(6)
_cell_length_c                   9.7830(2)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.46
_cell_volume                     2050.89(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SMART (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemems SMART 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7729
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.046P)^2^+1.0135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1796
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2294.cif
_cod_data_source_block           I
_cod_original_cell_volume        2050.89(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212795
_cod_database_fobs_code          2212795