Poly[[tri-μ~3~-hydroxido-tris(μ~4~-pyridine-2,5-dicarboxylato)trineodymium(III)] monohydrate]
Zhang, Qing; Wang, Xing; Wang, Shen-Tang; Liu, Chun-Bo; Che, Guang-Bo; Acta Crystallographica Section E 68 (2012) m541–m542; doi:10.1107/S160053681201286X

data_2234758
_publ_section_title
;
 Poly[[tri-\m~3~-hydroxido-tris(\m~4~-pyridine-2,5-dicarboxylato)trineodymium(III)]
 monohydrate]
;
_journal_coeditor_code           QK2031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_paper_doi               10.1107/S160053681201286X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Nd3 (C7 H3 N O4)3 (O H)3], H2 O'
_chemical_formula_moiety         'C21 H12 N3 Nd3 O15, H2 O1'
_chemical_formula_sum            'C21 H14 N3 Nd3 O16'
_chemical_formula_weight         997.07
_chemical_name_systematic
;
Poly[[tri-\m~3~-hydroxido-tris(\m~4~-pyridine-2,5-
dicarboxylato)trineodymium(III)] monohydrate]
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.081(3)
_cell_length_b                   23.081(3)
_cell_length_c                   8.9690(18)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.0051
_cell_measurement_theta_min      3.0517
_cell_volume                     4137.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.645
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2814
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                1558
_reflns_number_total             1679
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        4138.0(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2234758
_cod_database_fobs_code          2234758