Poly[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(μ~3~-4-sulfonatobenzene-1,2-dicarboxylato-κ^4^<i>O</i>^1^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^4^)erbium(III)] dihydrate]
Zhang, Kou-Lin; Lin, Jian-Guo; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m226–; doi:10.1107/S1600536812003467

data_2233697
_publ_section_title
;
 Poly[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(\m~3~-4-sulfonatobenzene-1,2-dicarboxylato-\k^4^<i>O</i>^1^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^4^)erbium(III)]
 dihydrate]
;
_journal_coeditor_code           XU5455
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m226
_journal_paper_doi               10.1107/S1600536812003467
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Er (C8 H3 O7 S) (C12 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C20 H15 Er N2 O9 S, 2(H2 O)'
_chemical_formula_sum            'C20 H19 Er N2 O11 S'
_chemical_formula_weight         662.69
_chemical_name_systematic
;
Poly[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(\m~3~-4-
sulfonatobenzene-1,2-dicarboxylato-
\k^4^<i>O</i>^1^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^4^)erbium(III)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.39240(10)
_cell_length_b                   9.6206(2)
_cell_length_c                   17.4245(3)
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.63
_cell_volume                     2321.04(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7081
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+16.6860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3799
_reflns_number_total             4014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5455.cif
_cod_data_source_block           I
_cod_original_cell_volume        2321.04(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233697
_cod_database_fobs_code          2233697