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_7013600
_publ_section_title
;
 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            'C28 H31 Cl O Ti'
_chemical_formula_weight         466.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             10-08-00
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                80.576(2)
_cell_angle_beta                 84.7992(19)
_cell_angle_gamma                86.5059(12)
_cell_formula_units_Z            4
_cell_length_a                   9.5121(4)
_cell_length_b                   14.3700(5)
_cell_length_c                   18.6606(7)
_cell_measurement_reflns_used    14089
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      5
_cell_volume                     2503.15(17)
_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)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_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_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14089
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.3090
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.31
_refine_ls_d_res_high            0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.1992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                5754
_reflns_number_total             6962
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           LTP34A
_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        2503.2(3)
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C28 H31 Cl1 O1 Ti1'
_cod_database_code               7013600