Facile resolution of constrained geometry indenyl-phenoxide ligation.
Turner, Luke E; Thorn, Matthew G; Fanwick, Phillip E; Rothwell, Ian P; Chemical communications (Cambridge, England)  (2003) 1034–1035; doi:10.1039/b212724e

data_7104087
_publ_section_title
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 Facile resolution of constrained geometry indenyl-phenoxide ligation.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1034
_journal_page_last               1035
_journal_paper_doi               10.1039/b212724e
_journal_year                    2003
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_audit_update_record             ' ? '
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_cell_measurement_temperature    150
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_cell_volume                     2469.1(6)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
; 
ORTEP (Johnson, 1976) 
PLUTON (Spek, 1991) 
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
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_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.45
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_exptl_crystal_size_min          0.25
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_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+4.8002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.187
_reflns_Friedel_coverage         0.7584
_reflns_number_gt                7385
_reflns_number_total             7600
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LTP33C
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        'C49 H54 O3 Si2 Ti1'
_cod_database_code               7104087
_cod_duplicate_entry 7113883