Poly[(μ~4~-benzene-1,3,5-tricarboxylato)bis(dimethyl sulfoxide-κ<i>O</i>)neodymium(III)]
Li, Zhongyue; Liu, Kun; Acta Crystallographica Section E 67 (2011) m1833–; doi:10.1107/S1600536811049622

data_2232814
_publ_section_title
;
 Poly[(\m~4~-benzene-1,3,5-tricarboxylato)bis(dimethyl
 sulfoxide-\k<i>O</i>)neodymium(III)]
;
_journal_coeditor_code           JJ2108
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1833
_journal_paper_doi               10.1107/S1600536811049622
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd (C9 H3 O6) (C2 H6 O S)2]'
_chemical_formula_moiety         'C13 H15 Nd O8 S2'
_chemical_formula_sum            'C13 H15 Nd O8 S2'
_chemical_formula_weight         507.61
_chemical_name_systematic
;
Poly[(\m~4~-benzene-1,3,5-tricarboxylato)bis(dimethyl sulfoxide-\k<i>O</i>)
neodymium(III)]
;
_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                 106.419(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.380(2)
_cell_length_b                   10.752(3)
_cell_length_c                   16.025(4)
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.8134
_cell_measurement_theta_min      2.3116
_cell_volume                     1715.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8925
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.3513
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2453
_reflns_number_total             3008
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1715.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232814
_cod_database_fobs_code          2232814