<i>catena</i>-Poly[[diaqua(isonicotinato-κ^2^<i>O</i>,<i>O</i>')erbium(III)]-di-μ-isonicotinato-κ^4^<i>O</i>:<i>O</i>']
Guo-Ming Wang; Chun-Sheng Duan; Zeng-Xin Li; Shu-Yun Xue; Qiang Liang; Acta Crystallographica Section E 62 (2006) m3080–m3082; doi:10.1107/S160053680604373X

data_2211049
_publ_section_title
<i>catena</i>-Poly[[diaqua(isonicotinato-\k^2^<i>O</i>,<i>O</i>')erbium(III)]-di-\m-isonicotinato-\k^4^<i>O</i>:<i>O</i>']
_journal_coeditor_code           HK2123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3080
_journal_page_last               m3082
_journal_paper_doi               10.1107/S160053680604373X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Er (C6 H4 N O2)3 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Er N3 O8'
_chemical_formula_sum            'C18 H16 Er N3 O8'
_chemical_formula_weight         569.60
_chemical_name_systematic
;
catena-Poly[bis(\m~2~-isonicotinato-\k^2^O:O')diaqua(isonicotinato-\k^2^O,O')
erbium(III)]
;
_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                 98.060(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7690(5)
_cell_length_b                   14.0660(2)
_cell_length_c                   9.5009(4)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.61
_cell_volume                     2086.55(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (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      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8300
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0213
_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^)+(0.034P)^2^+0.5021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                1968
_reflns_number_total             2156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211049
_cod_database_fobs_code          2211049