Structure–chiroptical property relationship of kinetically labile camphor-derivative β-diketone Yb(iii) complexes: do the adducts coexist as diastereomers or not?
Lin, Yiji; Wan, Shigang; Zou, Fang; Wang, Yuekui; Zhang, Hui; New Journal of Chemistry 35 (2011) 2584–; doi:10.1039/c1nj20430k

data_7054122
_publ_section_title
;
 Structure--chiroptical property relationship of kinetically labile
 camphor-derivative \b-diketone Yb(iii) complexes: do the adducts coexist
 as diastereomers or not?
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2584
_journal_paper_doi               10.1039/c1nj20430k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C84.33 H78.33 Cl F21 O8 P2 Yb'
_chemical_formula_weight         1889.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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            3
_cell_length_a                   14.862(2)
_cell_length_b                   14.862(2)
_cell_length_c                   34.432(8)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.74
_cell_volume                     6586(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50295
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2863
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                13657
_reflns_number_total             17175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20430k.txt
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P3(1)
_cod_database_code               7054122
_cod_duplicate_entry 7052778