Poly[[dodecaaquahexakis(μ~2~-pyridine-2,5-dicarboxylato)tricopper(II)diytterbium(III)] dihydrate]
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 67 (2011) m406–m407; doi:10.1107/S1600536811007446

data_2229878
_publ_section_title
;
 Poly[[dodecaaquahexakis(\m~2~-pyridine-2,5-dicarboxylato)tricopper(II)diytterbium(III)]
 dihydrate]
;
_journal_coeditor_code           XU5166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m406
_journal_page_last               m407
_journal_paper_doi               10.1107/S1600536811007446
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu3 Yb2 (C7 H3 N O4)6 (H2 O)12], 2H2 O'
_chemical_formula_moiety         'C42 H46 Cu3 N6 O38 Yb2, 2(H2 O)'
_chemical_formula_sum            'C42 H50 Cu3 N6 O40 Yb2'
_chemical_formula_weight         1815.58
_chemical_name_systematic
;
Poly[[dodecaaquahexakis(\m~2~-pyridine-2,5-
dicarboxylato)tricopper(II)diytterbium(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                72.5340(10)
_cell_angle_beta                 76.3300(10)
_cell_angle_gamma                80.1660(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3486(4)
_cell_length_b                   13.5417(7)
_cell_length_c                   15.1244(8)
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1386.89(13)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.591
_exptl_absorpt_correction_T_max  0.97331
_exptl_absorpt_correction_T_min  0.73884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             891
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0190P)^2^+3.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                6010
_reflns_number_total             6624
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5166.cif
_cod_data_source_block           I
_cod_database_code               2229878
_cod_database_fobs_code          2229878