Poly[diaqua-μ~2~-oxalato-di-μ~4~-terephthalato-dilutetium(III)]
Li, Zhi-Feng; Wang, Chun-Xiang; Acta Crystallographica Section E 65 (2009) m1157–; doi:10.1107/S1600536809034370

data_2223504
_publ_section_title
;
 Poly[diaqua-\m~2~-oxalato-di-\m~4~-terephthalato-dilutetium(III)]
;
_journal_coeditor_code           NK2003
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1157
_journal_paper_doi               10.1107/S1600536809034370
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Lu2 (C8 H4 O4)2 (C2 O4) (H2 O)2]'
_chemical_formula_moiety         'C18 H12 Lu2 O14'
_chemical_formula_sum            'C18 H12 Lu2 O14'
_chemical_formula_weight         802.22
_chemical_name_systematic
;
Poly[diaqua-\m~2~-oxalato-di-\m~4~-terephthalato-dilutetium(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                75.4720(10)
_cell_angle_beta                 70.8430(10)
_cell_angle_gamma                88.2550(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0020(4)
_cell_length_b                   7.5750(4)
_cell_length_c                   10.2068(6)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.7
_cell_volume                     494.24(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2812
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    10.009
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0164
_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^)+(0.0189P)^2^+0.6568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                1850
_reflns_number_total             1962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2003.cif
_cod_data_source_block           I
_cod_database_code               2223504
_cod_database_fobs_code          2223504