Tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)yttrium] di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)yttrium] 4.6-hydrate
Ana María Atria; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section E 62 (2006) m3315–m3317; doi:10.1107/S1600536806046502

data_2211589
_publ_section_title
;
 Tetra-\m-but-2-enoato-bis[diaqua(but-2-enoato)yttrium]
 di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)yttrium] 4.6-hydrate
;
_journal_coeditor_code           SA2017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3315
_journal_page_last               m3317
_journal_paper_doi               10.1107/S1600536806046502
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Y2 (C4 H5 O2)6 (H2 O)4]2, 4.6H2 O'
_chemical_formula_moiety         'C48 H76 O32 Y4, 4.6H2 O'
_chemical_formula_sum            'C48 H85.2 O36.6 Y4'
_chemical_formula_weight         1603.60
_chemical_name_systematic
;
Tetra-\m-but-2-enoato-bis[diaqua(but-2-enoato)yttrium]
di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)yttrium] 4.6-hydrate
;
_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           SHELXL-97
_cell_angle_alpha                89.382(6)
_cell_angle_beta                 81.627(6)
_cell_angle_gamma                86.338(6)
_cell_formula_units_Z            1
_cell_length_a                   10.431(4)
_cell_length_b                   10.519(4)
_cell_length_c                   15.802(6)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      3.67
_cell_volume                     1711.9(11)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.897
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8173
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5632
_reflns_number_total             8173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2017.cif
_cod_data_source_block           I
_cod_database_code               2211589
_cod_database_fobs_code          2211589