Stereospecific assembly of chiral Λ-Cr(III)-Δ-Ln(III)-oxalato-bridged dinuclear 3d–4f complexes (Ln = Yb or Dy) and near infrared circular dichroism in the 4f→ 4f transitions
Subhan, Md. Abdus; Suzuki, Takayoshi; Kaizaki, Sumio; Journal of the Chemical Society, Dalton Transactions  (2001) 492–; doi:10.1039/b007369p

data_7010252
_publ_section_title
;
 Stereospecific assembly of chiral
 \L-Cr(III)-\D-Ln(III)-oxalato-bridged dinuclear 3d--4f complexes
 (Ln&#x2005;=&#x2005;Yb or Dy) and near infrared circular dichroism in
 the 4f\\rightarrow 4f transitions
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              492
_journal_paper_doi               10.1039/b007369p
_journal_year                    2001
_chemical_compound_source
;
Prepared from YbCl~3~.6H~2~O, KHBpz~3~ (2 eq.) and 2-phenylbutyric acid
in a mixture of ethanol and water containing KOH,
recrystallized from a mixture of dichloromethane and hexane.
;
_chemical_formula_analytical     'C28 H31 B2 N12 O2 Yb'
_chemical_formula_moiety         'C28 H31 B2 N12 O2 Yb'
_chemical_formula_structural     'Yb (C9 H10 B N6)2 (C10 H11 O2)'
_chemical_formula_sum            'C28 H31 B2 N12 O2 Yb'
_chemical_formula_weight         762.29
_chemical_name_common            '[Yb(HBpz~3~)~2~(S-pba)]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Mon Jan 25 12:21:12 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.537(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.826(3)
_cell_length_b                   13.285(2)
_cell_length_c                   17.139(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3252.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP in teXsan'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00041
_diffrn_orient_matrix_UB_12      -0.07280
_diffrn_orient_matrix_UB_13      -0.01473
_diffrn_orient_matrix_UB_21      0.06994
_diffrn_orient_matrix_UB_22      -0.00042
_diffrn_orient_matrix_UB_23      0.01879
_diffrn_orient_matrix_UB_31      -0.00310
_diffrn_orient_matrix_UB_32      -0.01913
_diffrn_orient_matrix_UB_33      0.05565
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10193
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'not determined'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     812
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00048(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                7766
_reflns_number_total             9855
_reflns_threshold_expression     'I > 2.0 \s(I)'
_cod_data_source_file            b007369p.txt
_cod_data_source_block           Yb(S-pba)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3252.4(6)
_cod_database_code               7010252