Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate
Guo, Jing-Ke; Wen, Yi-Hang; Acta Crystallographica Section E 67 (2011) m1907–m1908; doi:10.1107/S1600536811050707

data_2232989
_publ_section_title
;
 Tetrakis[\m-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)}
 2,2'-bipyridine disolvate dihydrate
;
_journal_coeditor_code           WM2552
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1907
_journal_page_last               m1908
_journal_paper_doi               10.1107/S1600536811050707
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Nd2 (C9 H7 O3)6 (C10 H8 N2)2], 2C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C74 H58 N4 Nd2 O18, 2(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C94 H78 N8 Nd2 O20'
_chemical_formula_weight         1928.12
_chemical_name_systematic
'Tetrakis[\m-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7333(2)
_cell_length_b                   28.9077(5)
_cell_length_c                   14.3276(3)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.41
_cell_volume                     4221.30(14)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36893
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                6140
_reflns_number_total             9735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2552.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232989
_cod_database_fobs_code          2232989