Facile resolution of constrained geometry indenyl-phenoxide ligationElectronic supplementary information (ESI) available: synthesis of compounds 1‒8 and ORTEP views of4,5 and 6. See http://www.rsc.org/suppdata/cc/b2/b212724e/
Turner, Luke E.; Thorn, Matthew G.; Fanwick, Phillip E.; Rothwell, Ian P.; Chemical Communications  (2003) 1034–; doi:10.1039/b212724e

data_7113884
_publ_section_title
;
 Facile resolution of constrained geometry indenyl-phenoxide
 ligationElectronic supplementary information (ESI) available: synthesis
 of compounds 1--8 and ORTEP views of4,5 and 6. See
 http://www.rsc.org/suppdata/cc/b2/b212724e/
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              1034
_journal_paper_doi               10.1039/b212724e
_journal_year                    2003
_chemical_formula_sum            'C51 H58 O3 Si2 Ti'
_chemical_formula_weight         823.10
_chemical_name_systematic        ' ? '
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             6-02-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ? '
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5417(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0012(4)
_cell_length_b                   13.6234(5)
_cell_length_c                   16.3611(6)
_cell_measurement_reflns_used    20741
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2577.18(16)
_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    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      149
_diffrn_measured_fraction_theta_max 0.9860
_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  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20741
_diffrn_reflns_theta_full        24.1
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       chunk
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10199
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.6708P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                9711
_reflns_number_total             10232
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LTDMI2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2577.2(3)
_cod_original_formula_sum        'C51 H58 O3 Si2 Ti1'
_cod_database_code               7113884
_reflns_friedl_coverage          0.8231