Poly[[tetraaquadi-μ~4~-glutarato-μ~2~-terephthalato-dineodymium(III)] heptadecahydrate]
Zehnder, Ralph A.; Fontaine, Nick C.; Zeller, Matthias; Renn, Robert A.; Acta Crystallographica Section C 66 (2010) m371–m374; doi:10.1107/S0108270110044872

data_2017893
_publ_section_title
;
 Poly[[tetraaquadi-\m~4~-glutarato-\m~2~-terephthalato-dineodymium(III)]
 heptadecahydrate]
;
_journal_coeditor_code           GD3367
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m374
_journal_paper_doi               10.1107/S0108270110044872
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Nd2 (C5 H6 O4)2 (C8 H4 O4) (H2 O)4] , 17H2 O'
_chemical_formula_moiety         'C18 H24 Nd2 O16, 17(H2 O)'
_chemical_formula_sum            'C18 H58 Nd2 O33'
_chemical_formula_weight         1091.12
_chemical_name_systematic
;
Poly[[tetraaquadi-\m~4~-glutarato-\m~2~-terephthalato-dineodymium(III)]
heptadecahydrate]
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0265(16)
_cell_length_b                   8.7253(6)
_cell_length_c                   19.4746(13)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.48
_cell_volume                     4082.6(5)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2 (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), CrystalMaker for Mac (Palmer, 2010)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36277
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.448
_refine_diff_density_min         -0.841
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0401P)^2^+34.0861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2941
_reflns_number_total             3403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3367.cif
_cod_data_source_block           I
_cod_database_code               2017893
_cod_database_fobs_code          2017893