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^)dysprosium(III)] dihydrate]
Zhang, Kou-Lin; Lin, Jian-Guo; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m241–; doi:10.1107/S1600536812003613

data_2234044
_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^)dysprosium(III)]
 dihydrate]
;
_journal_coeditor_code           XU5457
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m241
_journal_paper_doi               10.1107/S1600536812003613
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Dy (C8 H3 O7 S) (C12 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C20 H15 Dy N2 O9 S, 2(H2 O)'
_chemical_formula_sum            'C20 H19 Dy N2 O11 S'
_chemical_formula_weight         657.93
_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^)dysprosium(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                 105.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3852(7)
_cell_length_b                   9.6487(5)
_cell_length_c                   17.4280(9)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.15
_cell_volume                     2327.9(2)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6452
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0378P)^2^+10.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3864
_reflns_number_total             4022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5457.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234044
_cod_database_fobs_code          2234044