Poly[diaqua-μ~6~-succinato-di-μ~5~-succinatodineodymium(III)]
Qin He; Jun-Feng Zi; Fu-Juan Zhang; Acta Crystallographica Section E 62 (2006) m1266–m1267; doi:10.1107/S1600536806016278

data_2209309
_publ_section_title
;
 Poly[diaqua-\m~6~-succinato-di-\m~5~-succinatodineodymium(III)]
;
_journal_coeditor_code           SJ2053
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_page_last               m1267
_journal_paper_doi               10.1107/S1600536806016278
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Nd2 (C4 H4 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C12 H16 Nd2 O14'
_chemical_formula_sum            'C12 H16 Nd2 O14'
_chemical_formula_weight         672.73
_chemical_name_systematic
;
Poly[diaqua-\m~6~-succinato-di-\m~5~-succinato-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   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.987(4)
_cell_angle_beta                 97.015(4)
_cell_angle_gamma                103.514(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8430(10)
_cell_length_b                   8.1110(10)
_cell_length_c                   14.218(3)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.3
_cell_volume                     862.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5015
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.031
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0087(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.6339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                3226
_reflns_number_total             3521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2053.cif
_cod_data_source_block           I
_cod_database_code               2209309
_cod_database_fobs_code          2209309