Bis[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>']gadolinium(III)} monohydrate
Liu, Jia-Lu; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 66 (2010) m1428–m1429; doi:10.1107/S1600536810041255

data_2227392
_publ_section_title
;
 Bis[\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>']gadolinium(III)}
 monohydrate
;
_journal_coeditor_code           DN2609
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1428
_journal_page_last               m1429
_journal_paper_doi               10.1107/S1600536810041255
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd2 (C8 H7 O3)6 (C10 H8 N2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C68 H62 Gd2 N4 O20 , H2 O'
_chemical_formula_sum            'C68 H64 Gd2 N4 O21'
_chemical_formula_weight         1587.73
_chemical_name_systematic
;
Bis[\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>']gadolinium(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                83.520(10)
_cell_angle_beta                 72.110(10)
_cell_angle_gamma                71.100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.74360(10)
_cell_length_b                   16.2654(2)
_cell_length_c                   18.4311(2)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.16
_cell_volume                     3169.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  .772
_exptl_absorpt_correction_T_min  .731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         11117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.9907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                9631
_reflns_number_total             11119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2609.cif
_cod_data_source_block           I
_cod_database_code               2227392
_cod_database_fobs_code          2227392