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>)[2-(4-hydroxyphenyl)acetato-κ^2^<i>O</i>,<i>O</i>']erbium(III)} monohydrate
Liu, Jia-Lu; Liu, Jian-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 66 (2010) m1513–; doi:10.1107/S1600536810044752

data_2228503
_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>)[2-(4-hydroxyphenyl)acetato-\k^2^<i>O</i>,<i>O</i>']erbium(III)}
 monohydrate
;
_journal_coeditor_code           OM2372
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1513
_journal_paper_doi               10.1107/S1600536810044752
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er2 (C8 H7 O3)6 (C10 H8 N2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C68 H62 Er2 N4 O20, H2 O'
_chemical_formula_sum            'C68 H64 Er2 N4 O21'
_chemical_formula_weight         1607.76
_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>)[2-(4-hydroxyphenyl)acetato-
\k^2^<i>O</i>,<i>O</i>']erbium(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           SHELXL97
_cell_angle_alpha                83.3500(10)
_cell_angle_beta                 72.3390(10)
_cell_angle_gamma                71.3590(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7043(2)
_cell_length_b                   16.1714(3)
_cell_length_c                   18.4117(3)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      1.75
_cell_volume                     3145.74(10)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47710
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14291
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0177P)^2^+1.8781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                12810
_reflns_number_total             14291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2372.cif
_cod_data_source_block           I
_cod_database_code               2228503
_cod_database_fobs_code          2228503