A trinuclear zinc‒cerium complex: [CeZn~2~{CH~2~C(CH~3~)COO}~6~(NO~3~)(2,2'-bipyridine)~2~]
Wu, Bin; Guo, Yongsheng; Acta Crystallographica Section E 60 (2004) m1356–m1358; doi:10.1107/S1600536804020690

data_2204310
_publ_section_title
;
 A trinuclear zinc--cerium complex:
 [CeZn~2~{CH~2~C(CH~3~)COO}~6~(NO~3~)(2,2'-bipyridine)~2~]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1356
_journal_page_last               m1358
_journal_paper_doi               10.1107/S1600536804020690
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn2 Ce (C4 H5 O2)6 (N O3) (C10 H8 N2)2]'
_chemical_formula_moiety         'C44 H46 Ce N5 O15 Zn2'
_chemical_formula_sum            'C44 H46 Ce N5 O15 Zn2'
_chemical_formula_weight         1155.76
_chemical_name_systematic
;
bis(2,2'-bipyridine)hexakis-\m-methacrylato-nitratocerium(III)dizinc(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                104.4340(10)
_cell_angle_beta                 99.3740(10)
_cell_angle_gamma                100.1100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3384(13)
_cell_length_b                   13.6971(9)
_cell_length_c                   16.4806(11)
_cell_measurement_reflns_used    8672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.50
_cell_volume                     2382.2(4)
_computing_cell_refinement       RAPID-AUTO
_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
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0229P)^2^+1.5477P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                7565
_reflns_number_total             8588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6363.cif
_cod_data_source_block           I
_cod_database_code               2204310
_cod_database_fobs_code          2204310