Di-μ-<i>trans</i>-2-butenoato-κ^3^<i>O,O,O</i>'-di-μ-<i>trans</i>-2-butenoato-κ^2^<i>O,O</i>'-bis[(<i>trans</i>-2-butenoato-κ^2^<i>O,O</i>')(1,10-phenanthroline-κ^2^<i>N,N</i>')dysprosium(III)] dihydrate
Ricardo Baggio; Perec, Mireille; Garland, Maria Teresa; Acta Crystallographica Section E 59 (2003) m1121–m1123; doi:10.1107/S1600536803025352

data_2202938
_publ_section_title
;Di-\m-<i>trans</i>-2-butenoato-\k^3^<i>O,O,O</i>'-di-\m-<i>trans</i>-2-butenoato-\k^2^<i>O,O</i>'-bis[(<i>trans</i>-2-butenoato-\k^2^<i>O,O</i>')(1,10-phenanthroline-\k^2^<i>N,N</i>')dysprosium(III)]
 dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1121
_journal_page_last               m1123
_journal_paper_doi               10.1107/S1600536803025352
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Dy2 (C4 H5 O2)6 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C48 H46 Dy2 N4 O12, 2H2 O'
_chemical_formula_sum            'C48 H50 Dy2 N4 O14'
_chemical_formula_weight         1231.92
_chemical_name_systematic
;
Di-\m-trans-2-butenoato-\k^3^O,O,O'-di-\m-trans-2-butenoato-\k^2^O,O'-
bis[(trans-2-butenoato-\k^2^O,O')(1,10-phenanthroline-
\k^2^N,N')dysprosium(III)] dihydrate
;
_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                78.9910(10)
_cell_angle_beta                 71.7230(10)
_cell_angle_gamma                77.3540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5490(8)
_cell_length_b                   10.9773(9)
_cell_length_c                   11.4134(9)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.12
_cell_volume                     1213.83(17)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.5535P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4598
_reflns_number_total             5166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6001.cif
_cod_data_source_block           I
_cod_database_code               2202938
_cod_database_fobs_code          2202938