Crystal structure of poly[μ~6~-adipato-diaquadi-μ~2~-oxalato-didysprosium(III)]
Li, Zhi-Feng; Zhang, Yi-Chao; Hu, Xiao-Qin; Wang, Chun-Xiang; Acta Crystallographica Section E 70 (2014) m399–m400; doi:10.1107/S1600536814024544

data_2240196
_publ_section_title
;
 Crystal structure of
 poly[\m~6~-adipato-diaquadi-\m~2~-oxalato-didysprosium(III)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_page_last               m400
_journal_paper_doi               10.1107/S1600536814024544
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Dy2 (C6 H8 O4) (C2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H12 Dy2 O14'
_chemical_formula_sum            'C10 H12 Dy2 O14'
_chemical_formula_weight         681.20
_chemical_name_systematic
;
Poly[\m~6~-adipato-diaquadi-\m~2~-oxalato-didysprosium(III)]
;
_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                104.916(5)
_cell_angle_beta                 108.069(4)
_cell_angle_gamma                104.306(4)
_cell_formula_units_Z            1
_cell_length_a                   6.772(2)
_cell_length_b                   6.929(2)
_cell_length_c                   8.949(3)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      4.6
_cell_volume                     360.50(19)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    10.369
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.446
_refine_ls_extinction_coef       0.0039(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                1179
_reflns_number_total             1234
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2622sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        360.5(2)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2240196
_cod_database_fobs_code          2240196