A chiral porous metallosalan-organic framework containing titanium-oxo clusters for enantioselective catalytic sulfoxidation
Xuan, Weimin; Ye, Chengcheng; Zhang, Mengni; Chen, Zhijie; Cui, Yong; Chemical Science 4 (2013) 3154–; doi:10.1039/c3sc50487e

data_1514748
_publ_section_title
;
 A chiral porous metallosalan-organic framework containing titanium-oxo
 clusters for enantioselective catalytic sulfoxidation
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3154
_journal_paper_doi               10.1039/c3sc50487e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C160 H178 Cd3 N14 O27 Ti4'
_chemical_formula_weight         3257.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           177
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 2'
_symmetry_space_group_name_H-M   'P 6 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   32.0273(3)
_cell_length_b                   32.0273(3)
_cell_length_c                   29.1427(7)
_cell_measurement_reflns_used    10155
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      53.99
_cell_measurement_theta_min      1.59
_cell_volume                     25888.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2486
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68827
_diffrn_reflns_theta_full        53.99
_diffrn_reflns_theta_max         53.99
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6736
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.122(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10155
_refine_ls_number_restraints     1208
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                6600
_reflns_number_total             10155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50487e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        25888.1(7)
_cod_original_sg_symbol_H-M      P622
_cod_database_code               1514748