Poly[[tetraaqua-μ~4~-fumarato-di-μ~3~-fumarato-dineodymium(III)] trihydrate]
Chen, Hong-ren; Tang, Tian-sheng; Wang, Jin; Liu, Pei-lian; Zhuo, Zeng; Acta Crystallographica Section E 67 (2011) m1717–m1718; doi:10.1107/S1600536811046447

data_2232644
_publ_section_title
;
 Poly[[tetraaqua-\m~4~-fumarato-di-\m~3~-fumarato-dineodymium(III)]
 trihydrate]
;
_journal_coeditor_code           EZ2264
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1717
_journal_page_last               m1718
_journal_paper_doi               10.1107/S1600536811046447
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C4 H2 O4)3 (H2 O)4], 3H2 O'
_chemical_formula_moiety         'C12 H14 Nd2 O16, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Nd2 O19'
_chemical_formula_weight         756.76
_chemical_name_common
;
Poly[[tetraaqua(\m~4~-fumarato-\k^5^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''':
<i>O</i>''')(\m~3~-fumarato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''')
(\m~3~-fumarato-\k^5^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''':<i>O</i>''')
dineodymium(III)] trihydrate]
;
_chemical_name_systematic
;
Poly[[tetraaqua-\m~4~-fumarato-di-\m~3~-fumarato-dineodymium(III)] trihydrate]
;
_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                 91.538(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5810(9)
_cell_length_b                   14.8675(15)
_cell_length_c                   14.9056(14)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.53
_cell_volume                     2122.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24284
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.932
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.888
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4060
_reflns_number_total             5150
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2264.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232644
_cod_database_fobs_code          2232644