Exchange Processes in Shibasaki's Rare Earth Alkali Metal BINOLate Frameworks and Their Relevance in Multifunctional Asymmetric Catalysis.
Robinson, Jerome R.; Gu, Jun; Carroll, Patrick J.; Schelter, Eric J.; Walsh, Patrick J.; Journal of the American Chemical Society 137 (2015) 7135–7144; doi:10.1021/jacs.5b02201

data_4123756
_publ_section_title
;
 Exchange Processes in Shibasaki's Rare Earth Alkali Metal BINOLate
 Frameworks and Their Relevance in Multifunctional Asymmetric Catalysis.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7135
_journal_page_last               7144
_journal_paper_doi               10.1021/jacs.5b02201
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C84 H80 Li3 O11 Pr'
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_cell_length_b                   14.3754(6)
_cell_length_c                   43.5215(18)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         0.891
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(7)
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_refine_ls_R_factor_all          0.0384
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+4.6390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                15634
_reflns_number_total             16482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02201_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 4123756.cif.
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_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4123756