New ChiralC3-Symmetric Triols as Ligands for Vanadium and Titanium Complexes†
Lütjens, Henning; Wahl, Günter; Möller, Frank; Knochel, Paul; Sundermeyer, Jörg; Organometallics 16 (1997) 5869–; doi:10.1021/om970523o

data_4078353
_publ_contact_author
;
        Prof. Dr. Joerg Sundermeyer
        Fachbereich Chemie
        Universitaet Marburg
        Hans-Meerwein Strasse
        D-35032 Marburg  
        Deutschland
;
_publ_section_title
;
 New ChiralC3-Symmetric Triols as Ligands for Vanadium and Titanium
 Complexes&#x2020;
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5869
_journal_paper_doi               10.1021/om970523o
_journal_volume                  16
_journal_year                    1997
_chemical_formula_moiety         '[V(O){(OCH-Et)3CH}]2'
_chemical_formula_sum            'C20 H38 O8 V2'
_chemical_formula_weight         508.38
_chemical_melting_point          121=F8C
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   14.567(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     2551.2(12)
_computing_cell_refinement       CAD4
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_computing_data_reduction        'BEGIN (SDP)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 (Enraf-Nonius)'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0000
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_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.50
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_refine_diff_density_max         0.295
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
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_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.0583P] where P=3D(Fo^2^+2Fc^2^)= /3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_obs         0.0862
_reflns_number_observed          2382
_reflns_number_total             3276
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om5869.cif
_cod_data_source_block           gw4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.0583P] where P=3D(Fo^2^+2Fc^2^)=
/3'' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.0583P] where P=3D(Fo^2^+2Fc^2^)=
/3''.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4078353