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_4328066
_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
'C28.66 H72.7 Co6 N8.80 Nd O29.59,2.7(Cl O4),0.5(N O3),2.26(C H4 O),0.24(H2 O)'
_chemical_formula_sum            'C30.917 H83.21 Cl2.7 Co6 N9.3 Nd O44.94'
_chemical_formula_weight         1898.04
_chemical_name_systematic
; 
 ? 
;
_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                86.80(4)
_cell_angle_beta                 81.29(4)
_cell_angle_gamma                62.31(5)
_cell_formula_units_Z            2
_cell_length_a                   13.208(4)
_cell_length_b                   13.742(4)
_cell_length_c                   22.143(8)
_cell_measurement_reflns_used    17032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.48
_cell_volume                     3517(3)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.739
_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            pink
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       needles
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.28
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         18940
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                9255
_reflns_number_total             18940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_05.cif
_cod_data_source_block           complex_5
_cod_original_formula_sum        'C30.917 H83.21 Cl2.70 Co6 N9.30 Nd O44.94'
_cod_database_code               4328066