Bis[μ-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-hydroxybenzoylhydrazono)propanoato]yttrium(III)} bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3–)]yttrium(III)} hexahydrate
Chen, Feng-Ying; He, Shui-Yang; Liu, Xiang-Rong; Wu, Wang-Ting; Liu, Feng; Acta Crystallographica Section E 63 (2007) m468–m470; doi:10.1107/S1600536806053499

data_2212394
_publ_section_title
;Bis[\m-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-hydroxybenzoylhydrazono)propanoato]yttrium(III)}
 bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3--)]yttrium(III)}
 hexahydrate
;
_journal_coeditor_code           WM2068
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_page_last               m470
_journal_paper_doi               10.1107/S1600536806053499
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
;[Y2 (C10 H8 N2 O4)2 (C10 H9 N2 O4)2 (H2 O)2] [Y (C10 H7 N2 O4) (H2 O)5]2, 6H2
 O
;
_chemical_formula_moiety         'C40 H38 N8 O18 Y2, 2C10 H17 N2 O9 Y, 6H2 O'
_chemical_formula_sum            'C60 H84 N12 O42 Y4'
_chemical_formula_weight         2001.00
_chemical_name_systematic
;
Bis[\m-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-
hydroxybenzoylhydrazono)propanoato]yttrium(III)}
bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3-)]yttrium(III)}
hexahydrate
;
_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                102.128(2)
_cell_angle_beta                 97.981(2)
_cell_angle_gamma                90.351(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7484(10)
_cell_length_b                   14.746(2)
_cell_length_c                   17.980(3)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.34
_cell_volume                     1987.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.3598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.4536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                4815
_reflns_number_total             6874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2068.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-18
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z    2
_cod_database_code               2212394
_cod_database_fobs_code          2212394