Solid-State and Solution-State Coordination Chemistry of Lanthanide(III) Complexes with α-Hydroxyisobutyric Acid
Xiao-Yan Chen; George S. Goff; William C. Ewing; Brian L. Scott; Wolfgang Runde; Inorganic Chemistry 51 (2012) 13254–13263; doi:10.1021/ic301775d

data_4331315
_publ_section_title
;
 Solid-State and Solution-State Coordination Chemistry of Lanthanide(III)
 Complexes with \a-Hydroxyisobutyric Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13254
_journal_page_last               13263
_journal_paper_doi               10.1021/ic301775d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C8 H20 N Nd O12'
_chemical_formula_weight         466.49
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.9167(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9585(11)
_cell_length_b                   8.6012(10)
_cell_length_c                   21.014(3)
_cell_measurement_temperature    120(1)
_cell_volume                     1617.1(4)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            lavender
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.690
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         11271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                10954
_reflns_number_total             11271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301775d_si_001_4.cif
_cod_data_source_block           apx1451_hklf5
_cod_original_cell_volume        1617.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331315