Poly[diaquabis(2,2'-bipyridine)tris(μ~4~-2,2'-bipyridine-4,4'-dicarboxylato)dineodymium(III)]
Tsai, Chia-Jung; Liu, Yen-Hsiang; Acta Crystallographica Section E 64 (2008) m260–m261; doi:10.1107/S1600536807067396

data_2217365
_publ_section_title
Poly[diaquabis(2,2'-bipyridine)tris(\m~4~-2,2'-bipyridine-4,4'-dicarboxylato)dineodymium(III)]
_journal_coeditor_code           WW2111
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m260
_journal_page_last               m261
_journal_paper_doi               10.1107/S1600536807067396
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Nd2 (C12 H6 N2 O4)3 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H19 N5 Nd1 O7'
_chemical_formula_sum            'C28 H19 N5 Nd O7'
_chemical_formula_weight         681.72
_chemical_name_systematic
;
Poly[diaquabis(2,2'-bipyridine)tris(\m~4~-2,2'-bipyridine-4,4'-
dicarboxylato)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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.809(2)
_cell_angle_beta                 88.645(2)
_cell_angle_gamma                75.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9914(2)
_cell_length_b                   12.5409(3)
_cell_length_c                   12.7455(3)
_cell_measurement_reflns_used    12726
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1283.89(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16411
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.6597
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.968
_refine_ls_extinction_coef       0.0065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.2551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                4460
_reflns_number_total             4669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2111.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H19 N5 Nd1 O7'
_cod_database_code               2217365
_cod_database_fobs_code          2217365