2-Aminoisobutyric Acid in Co(II) and Co(II)/Ln(III) Chemistry: Homometallic and Heterometallic Clusters
George J. Sopasis; Maria Orfanoudaki; Pavlos Zarmpas; Aggelos Philippidis; Milosz Siczek; Tadeusz Lis; James R. O'Brien; Constantinos J. Milios; Inorganic Chemistry 51 (2012) 1170–1179; doi:10.1021/ic2024007

data_4328064
_publ_section_title
;
 2-Aminoisobutyric Acid in Co(II) and Co(II)/Ln(III) Chemistry:
 Homometallic and Heterometallic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1179
_journal_paper_doi               10.1021/ic2024007
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C28 H59 Co6 La N10 O26,0.5(LaN6O18),0.75Cl O4,1.75(NO3),3.2(C2H3N),5.9(H2 O)'
_chemical_formula_sum            'C31.2 H76.08 Cl0.75 Co6 La1.5 N16.35 O45.15'
_chemical_formula_weight         1991.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.83(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.59(2)
_cell_length_b                   14.994(5)
_cell_length_c                   21.710(7)
_cell_measurement_reflns_used    15603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.8
_cell_volume                     15798(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       '\w scans'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70543
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             7993
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.98
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         18259
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0960P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                9200
_reflns_number_total             18259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_03.cif
_cod_data_source_block           complex_3
_cod_original_formula_sum
'C31.20 H76.08 Cl0.75 Co6 La1.50 N16.35 O45.15'
_cod_database_code               4328064