Poly[diaquatris(μ~4~-1,3-phenylenediacetato)dineodymium(III)]
Gao, Zhu-Qing; Lv, Dong-Yu; Li, Hong-Ji; Gu, Jin-Zhong; Acta Crystallographica Section E 67 (2011) m387–; doi:10.1107/S1600536811006817

data_2229541
_publ_section_title
;
 Poly[diaquatris(\m~4~-1,3-phenylenediacetato)dineodymium(III)]
;
_journal_coeditor_code           WM2461
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_paper_doi               10.1107/S1600536811006817
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C10 H8 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C30 H28 Nd2 O14'
_chemical_formula_sum            'C30 H28 Nd2 O14'
_chemical_formula_weight         901.00
_chemical_name_common
;
Poly[diaquatris(\m~4~-1,3-phenylenediacetato)dineodymium(III)]
;
_chemical_name_systematic
;
Poly[diaquatris[\m~4~-2,2'-(<i>m</i>-phenylene)diacetato]dineodymium(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.619(5)
_cell_angle_beta                 97.202(5)
_cell_angle_gamma                92.625(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4846(13)
_cell_length_b                   11.9660(16)
_cell_length_c                   12.3514(16)
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.73
_cell_volume                     1475.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                4806
_reflns_number_total             5315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2461.cif
_cod_data_source_block           I
_cod_database_code               2229541
_cod_database_fobs_code          2229541