Synthesis, stereochemistry, bonding and fluxionality of 2-(inden-3-yl)phenols and their cyclopentadienyl titanium derivatives
Luke E. Turner; Matthew G. Thorn; R. D. Swartz II; Robert W. Chesnut; Phillip E. Fanwick; Ian P. Rothwell; Dalton Trans.  (2003) 4580–4589; doi:10.1039/b310415j

data_7013603
_publ_section_title
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 Synthesis, stereochemistry, bonding and fluxionality of
 2-(inden-3-yl)phenols and their cyclopentadienyl titanium derivatives
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4580
_journal_page_last               4589
_journal_paper_doi               10.1039/b310415j
_journal_year                    2003
_chemical_formula_sum            'C26 H34 O'
_chemical_formula_weight         362.56
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             26-09-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.2752(17)
_cell_length_b                   6.1782(3)
_cell_length_c                   18.8466(10)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     4433.5(4)
_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)
PLATON (Spek, 1997)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9394
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.42
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    H_atoms_riding
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_refine_ls_number_reflns         2828
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0460P)^2^+2.5615P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.000
_reflns_number_gt                2479
_reflns_number_total             2830
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           LTTM1P
_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 
;
_cod_original_cell_volume        4433.5(7)
_cod_original_formula_sum        'C26 H34 O1'
_cod_database_code               7013603