Syntheses, Structures and Magnetic Behaviors of Di- and Trinuclear Pivalate Complexes Containing Both Cobalt(II) and Lanthanide(III) Ions
Yong Cui; Gang Chen; Jin Ren; Yitai Qian; Jinshun Huang; Inorganic Chemistry 39 (2000) 4165–4168; doi:10.1021/ic000230e

data_4321318
_publ_section_title
;
 Syntheses, Structures and Magnetic Behaviors of Di- and Trinuclear
 Pivalate Complexes Containing Both Cobalt(II) and Lanthanide(III) Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4165
_journal_page_last               4168
_journal_paper_doi               10.1021/ic000230e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C33 H43 Co N5 O15.5 Tb'
_chemical_formula_weight         975.57
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.191(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7813(3)
_cell_length_b                   12.4875(3)
_cell_length_c                   20.3735(4)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.99
_cell_volume                     4435.7(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14135
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_gt    1.114
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1324P)^2^+17.6619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                5161
_reflns_number_total             7180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000230e_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4435.7(2)
_cod_original_formula_sum        'C33 H43 Co N5 O15.50 Tb'
_cod_database_code               4321318