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_7013606
_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_moiety         'C30 H36 Cl2 O1 Ti1'
_chemical_formula_sum            'C30 H36 Cl2 O Ti'
_chemical_formula_weight         531.43
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             29-10-02
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9462(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2652(2)
_cell_length_b                   11.7696(3)
_cell_length_c                   18.5253(5)
_cell_measurement_reflns_used    20148
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2794.43(11)
_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)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9905
_diffrn_measured_fraction_theta_max 0.9905
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20148
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0536P)^2^+3.6483P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                5225
_reflns_number_total             6289
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b310415j.txt
_cod_data_source_block           LTTI30
_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_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 (89
times).

'_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 (41 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C30 H36 Cl2 O1 Ti1'
_cod_database_code               7013606