Tetrakis[μ-2-(4-hydroxyphenyl)acetato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua(4,4'-bipyridine-κ<i>N</i>)bis[2-(4-hydroxyphenyl)acetato-κ^2^<i>O</i>,<i>O</i>]neodymium(III)} monohydrate
Liu, Jia-Lu; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 66 (2010) m1476–m1477; doi:10.1107/S1600536810043023

data_2227930
_publ_section_title
;
 Tetrakis[\m-2-(4-hydroxyphenyl)acetato]-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua(4,4'-bipyridine-\k<i>N</i>)bis[2-(4-hydroxyphenyl)acetato-\k^2^<i>O</i>,<i>O</i>]neodymium(III)}
 monohydrate
;
_journal_coeditor_code           PV2337
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1476
_journal_page_last               m1477
_journal_paper_doi               10.1107/S1600536810043023
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd2 (C8 H7 O3)6 (C10 H8 N2)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C68 H62 N4 Nd2 O20, H2 O'
_chemical_formula_sum            'C68 H64 N4 Nd2 O21'
_chemical_formula_weight         1561.72
_chemical_name_systematic
;
Tetrakis[\m-2-(4-hydroxyphenyl)acetato]-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis{aqua(4,4'-bipyridine-\k<i>N</i>)bis[2-(4-hydroxyphenyl)acetato-
\k^2^<i>O</i>,<i>O</i>]neodymium(III)} monohydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXL97</i>
_cell_angle_alpha                83.6720(10)
_cell_angle_beta                 71.9260(10)
_cell_angle_gamma                70.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   11.775400(10)
_cell_length_b                   16.3732(2)
_cell_length_c                   18.4864(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.74
_cell_volume                     3199.99(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0242P)^2^+0.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                9780
_reflns_number_total             11220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2337.cif
_cod_data_source_block           I
_cod_database_code               2227930
_cod_database_fobs_code          2227930