Poly[[octaaquatetrakis(μ~3~-pyridine-2,5-dicarboxylato)copper(II)diytterbium(III)] monohydrate]
Lush, Shie Fu; Shen, Fwu Ming; Acta Crystallographica Section E 67 (2011) m615–m616; doi:10.1107/S1600536811014048

data_2230185
_publ_section_title
;
 Poly[[octaaquatetrakis(\m~3~-pyridine-2,5-dicarboxylato)copper(II)diytterbium(III)]
 monohydrate]
;
_journal_coeditor_code           XU5183
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m615
_journal_page_last               m616
_journal_paper_doi               10.1107/S1600536811014048
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Yb2 (C7 H3 N O4)4 (H2 O)8], H2 O'
_chemical_formula_moiety         'C28 H28 Cu N4 O24 Yb2, H2 O'
_chemical_formula_sum            'C28 H30 Cu N4 O25 Yb2'
_chemical_formula_weight         1232.19
_chemical_name_systematic
;
Poly[[octaaquatetrakis(\m~3~-pyridine-2,5-
dicarboxylato)copper(II)diytterbium(III)] monohydrate]
;
_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
_cell_angle_alpha                75.5290(10)
_cell_angle_beta                 76.2160(10)
_cell_angle_gamma                78.1170(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7120(5)
_cell_length_b                   9.2713(6)
_cell_length_c                   13.2452(9)
_cell_measurement_reflns_used    5946
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     879.73(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7620
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.980
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.775
_refine_diff_density_min         -2.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+10.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3010
_reflns_number_total             3150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5183.cif
_cod_data_source_block           I
_cod_database_code               2230185
_cod_database_fobs_code          2230185