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_7013602
_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            'C25 H32 O'
_chemical_formula_weight         348.53
_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             26-09-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record
;
?
;
_cell_angle_alpha                107.9647(18)
_cell_angle_beta                 106.6234(15)
_cell_angle_gamma                98.9550(15)
_cell_formula_units_Z            2
_cell_length_a                   9.4964(4)
_cell_length_b                   10.5345(3)
_cell_length_c                   11.9256(4)
_cell_measurement_reflns_used    12627
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1047.79(7)
_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      149
_diffrn_measured_fraction_theta_max 0.9810
_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  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12627
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.10
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.62E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.2513P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.000
_reflns_number_gt                3865
_reflns_number_total             4699
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           LTDMIL
_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        1047.79(14)
_cod_original_formula_sum        'C25 H32 O1'
_cod_database_code               7013602