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_4328065
_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
;        
'C36 H69 Co6 N15 O24 Pr, N5 O15 Pr, 0.41398 (Pr (N O3)3 (Cl O4)0.5/(H2 O)1.5), 
0.58602 (Co (N O3)3 (H2 O)),0.20699 (Cl O4), 0.25 (H2 O)'  
;
_chemical_formula_sum
'C36 H71.91 Cl0.416 Co6.584 N23 O51.12 Pr2.416'
_chemical_formula_weight         2388.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.972(4)
_cell_length_b                   14.972(4)
_cell_length_c                   22.300(9)
_cell_measurement_reflns_used    10450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.72
_cell_volume                     4329(2)
_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, 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 0.997
_diffrn_measurement_device_type  'Xcalibur PX with CCD Onyx camera'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15892
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.397
_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    1.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0537P)^2^+1.1158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2806
_reflns_number_total             4326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_04.cif
_cod_data_source_block           complex_4
_cod_database_code               4328065