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_7104085
_publ_section_title
;
 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
_chemical_formula_sum            'C29 H42 N2 O Ti'
_chemical_formula_weight         482.57
_chemical_name_systematic        ' ?'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_cell_angle_alpha                90.00
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_cell_length_b                   13.0802(3)
_cell_length_c                   22.0926(4)
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_cell_measurement_temperature    209
_cell_measurement_theta_max      27
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_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
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_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
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_diffrn_measurement_device_type  Nonius_KappaCCD
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21787
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.318
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_exptl_absorpt_correction_T_min  0.3552
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange-red
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_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         1.82
_refine_diff_density_min         -0.39
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0863P)^2^+1.6189P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.160
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LT2P69
_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.

'_geom_bond_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (43
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (110 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_original_formula_sum        'C29 H42 N2 O1 Ti1'
_cod_database_code               7104085
_cod_duplicate_entry 7113881