Tetraaquabis(μ~2~-4,4'-bipyridine)dodecakis(μ~2~-2-methylprop-2-enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II)
Wu, Bin; Zhao, Chengxin; Acta Crystallographica Section E 66 (2010) m1204–; doi:10.1107/S1600536810034215

data_2227342
_publ_section_title
;
 Tetraaquabis(\m~2~-4,4'-bipyridine)dodecakis(\m~2~-2-methylprop-2-enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II)
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_journal_coeditor_code           CV2750
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1204
_journal_paper_doi               10.1107/S1600536810034215
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Yb4 Zn4 (C4 H5 O2)20 (C10 H8 N2)2 (H2 O)4]'
_chemical_formula_sum            'C100 H124 N4 O44 Yb4 Zn4'
_chemical_formula_weight         3039.68
_chemical_name_systematic
;
Tetraaquabis(\m~2~-4,4'-bipyridine)dodecakis(\m~2~-2-methylprop-2-
enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II)
;
_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                64.06(3)
_cell_angle_beta                 89.55(3)
_cell_angle_gamma                85.54(3)
_cell_formula_units_Z            1
_cell_length_a                   13.398(3)
_cell_length_b                   14.880(3)
_cell_length_c                   16.408(3)
_cell_measurement_reflns_used    14142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.53
_cell_volume                     2931.4(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22308
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.872
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0305P)^2^+4.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                8847
_reflns_number_total             10712
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2750.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_cell_volume        2931.5(10)
_cod_original_formula_sum        'C50 H62 N2 O22 Yb2 Zn2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1519.84
_cod_database_code               2227342
_cod_database_fobs_code          2227342