<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)samarium(II)]-μ-pyridine-2,6-dicarboxylato] tetrahydrate]
Liu, Ying; Dou, Jian-Min; Wang, Da-Qi; Zhang, Xian-Xi; Zhou, Lei; Acta Crystallographica Section E 62 (2006) m2794–m2795; doi:10.1107/S1600536806038141

data_2210889
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)samarium(II)]-\m-pyridine-2,6-dicarboxylato]
 tetrahydrate]
;
_journal_coeditor_code           BR2012
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2794
_journal_page_last               m2795
_journal_paper_doi               10.1107/S1600536806038141
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Sm (C7 H3 N O4) (C7 H4 N O4) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C14 H11 N2 O10 Sm, 4H2 O'
_chemical_formula_sum            'C14 H19 N2 O14 Sm'
_chemical_formula_weight         589.66
_chemical_name_systematic
;
catena-Poly[[[diaqua(pyridine-2,6-dicarboxylato)samarium(II)]-\m-pyridine-
2,6-dicarboxylato] tetrahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1140(3)
_cell_length_b                   11.2266(2)
_cell_length_c                   12.9548(2)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.47
_cell_volume                     2008.37(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7165
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.4198
_exptl_absorpt_correction_T_min  0.4198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+7.0228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3235
_reflns_number_total             3496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210889
_cod_database_fobs_code          2210889